Chemical Components in the PDB

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1HT : Summary

Code

1HT

One-letter code

X

Molecule name

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
OpenEye OEToolkits 1.7.6 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-3-oxidanyl-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

Formula

C38 H56 O13

Formal charge

0

Molecular weight

720.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3OC2C1=C(C(OC(=O)/C(=C/C)C)C(OC(=O)CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(OC(=O)CCC)C3(O)C)C)C
SMILES CACTVS 3.370 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(OC(=O)CCC)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCC)C
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)OC(=O)CCC
Canonical SMILES CACTVS 3.370 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(OC(=O)CCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)OC(=O)CCC

IUPAC InChI

InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1

IUPAC InChI key

ARWTVHVQANENHV-XDRCOMTCSA-N
1HT

wwPDB Information

Atom count

107 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned



1HT : Atoms of Molecule

Total Number of Atoms: 107
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N N N 0 11.551 2.989 -1.025
2 CAR C CAR N N N 0 10.432 2.448 -0.134
3 CAU C CAU N N N 0 9.143 2.328 -0.95
4 CAV C CAV N N N 0 8.024 1.786 -0.058
5 CAW C CAW N N N 0 6.735 1.666 -0.874
6 CAX C CAX N N N 0 5.615 1.125 0.018
7 CBA C CBA N N N 0 4.327 1.005 -0.798
8 CBL C CBL N N N 0 3.224 0.472 0.08
9 OAL O OAL N N N 0 3.446 0.214 1.239
10 OBD O OBD N N N 0 1.995 0.283 -0.426
11 CBT C CBT S N N 0 0.983 -0.233 0.478
12 CBV C CBV R N N 0 -0.398 0.268 0.083
13 CBX C CBX S N N 0 -0.936 1.44 0.798
14 OBG O OBG N N N 0 0.176 2.247 1.269
15 CBI C CBI N N N 0 0.948 2.825 0.335
16 OAJ O OAJ N N N 0 0.681 2.693 -0.836
17 CAE C CAE N N N 0 2.146 3.64 0.748
18 CAI C CAI N N N 0 -1.727 0.951 2.013
19 CBB C CBB N N N 0 -1.85 2.321 -0.057
20 CBR C CBR S N N 0 -3.204 1.689 -0.223
21 OBC O OBC N N N 0 -3.76 1.426 1.092
22 CBK C CBK N N N 0 -4.5 2.398 1.647
23 OAK O OAK N N N 0 -4.677 3.436 1.053
24 CAY C CAY N N N 0 -5.11 2.197 3.01
25 CAS C CAS N N N 0 -5.898 3.448 3.406
26 CAC C CAC N N N 0 -6.517 3.243 4.79
27 CBY C CBY R N N 0 -3.161 0.405 -0.994
28 OBH O OBH N N N 0 -2.191 0.528 -2.067
29 CBM C CBM N N N 0 -2.038 -0.533 -2.875
30 OAM O OAM N N N 0 -2.763 -1.492 -2.757
31 CAZ C CAZ N N N 0 -0.961 -0.528 -3.93
32 CAT C CAT N N N 0 -1.002 -1.846 -4.706
33 CAD C CAD N N N 0 0.092 -1.841 -5.777
34 CBW C CBW S N N 0 -4.521 -0.0010 -1.592
35 CAH C CAH N N N 0 -4.605 0.409 -3.064
36 OAP O OAP N N N 0 -5.591 0.584 -0.848
37 CBP C CBP N N N 0 -4.538 -1.515 -1.457
38 OAO O OAO N N N 0 -5.443 -2.235 -1.804
39 OBF O OBF N N N 0 -3.385 -1.93 -0.891
40 CBU C CBU S N N 0 -2.822 -0.817 -0.161
41 CBQ C CBQ N N N 0 -1.296 -0.929 -0.06
42 CBN C CBN N N N 0 -0.607 -2.03 0.027
43 CAG C CAG N N N 0 -1.193 -3.407 -0.153
44 CBS C CBS S N N 0 0.846 -1.764 0.328
45 OBE O OBE N N N 0 1.228 -2.422 1.565
46 CBO C CBO N N N 0 1.758 -3.657 1.463
47 OAN O OAN N N N 0 1.898 -4.17 0.37
48 CBJ C CBJ N N N 0 2.168 -4.383 2.673
49 CAF C CAF N N N 0 1.994 -3.748 4.028
50 CAQ C CAQ N N N 0 2.692 -5.602 2.572
51 CAA C CAA N N N 0 3.112 -6.347 3.813
52 H1 H H1 N N N 0 12.469 3.075 -0.444
53 H2 H H2 N N N 0 11.712 2.308 -1.861
54 H3 H H3 N N N 0 11.269 3.971 -1.406
55 H4 H H4 N N N 0 10.713 1.466 0.247
56 H5 H H5 N N N 0 10.271 3.129 0.702
57 H6 H H6 N N N 0 8.861 3.31 -1.33
58 H7 H H7 N N N 0 8.305 0.805 0.322
59 H8 H H8 N N N 0 6.453 2.648 -1.255
60 H9 H H9 N N N 0 6.896 0.985 -1.709
61 H10 H H10 N N N 0 5.897 0.143 0.398
62 H11 H H11 N N N 0 5.455 1.806 0.853
63 H12 H H12 N N N 0 4.045 1.987 -1.179
64 H13 H H13 N N N 0 4.487 0.324 -1.634
65 H14 H H14 N N N 0 1.212 0.038 1.508
66 H15 H H15 N N N 0 -0.269 0.61 -0.944
67 H16 H H16 N N N 0 2.838 3.011 1.308
68 H17 H H17 N N N 0 2.645 4.027 -0.141
69 H18 H H18 N N N 0 1.823 4.471 1.374
70 H19 H H19 N N N 0 -1.042 0.52 2.743
71 H20 H H20 N N N 0 -2.258 1.789 2.463
72 H21 H H21 N N N 0 -2.445 0.193 1.697
73 H22 H H22 N N N 0 -1.964 3.292 0.424
74 H23 H H23 N N N 0 -1.397 2.46 -1.039
75 H24 H H24 N N N 0 -3.856 2.388 -0.745
76 H27 H H27 N N N 0 -5.781 1.338 2.984
77 H28 H H28 N N N 0 -4.32 2.019 3.739
78 H29 H H29 N N N 0 -5.227 4.306 3.432
79 H30 H H30 N N N 0 -6.688 3.626 2.677
80 H31 H H31 N N N 0 -7.078 4.134 5.072
81 H32 H H32 N N N 0 -7.188 2.384 4.765
82 H33 H H33 N N N 0 -5.727 3.065 5.519
83 H36 H H36 N N N 0 -1.127 0.303 -4.615
84 H37 H H37 N N N 0 -0.835 -2.677 -4.021
85 H38 H H38 N N N 0 0.063 -2.78 -6.33
86 H39 H H39 N N N 0 -0.074 -1.01 -6.462
87 H40 H H40 N N N 0 1.066 -1.73 -5.3
88 H41 H H41 N N N 0 -3.927 -0.21 -3.652
89 H42 H H42 N N N 0 -5.625 0.271 -3.421
90 H43 H H43 N N N 0 -4.322 1.456 -3.166
91 H44 H H44 N N N 0 -6.471 0.361 -1.182
92 H47 H H47 N N N 0 -3.278 -0.751 0.827
93 H50 H H50 N N N 0 -1.133 -3.694 -1.203
94 H51 H H51 N N N 0 -0.633 -4.122 0.451
95 H52 H H52 N N N 0 -2.236 -3.403 0.164
96 H53 H H53 N N N 0 1.47 -2.118 -0.493
97 H55 H H55 N N N 0 2.892 -3.185 4.283
98 H56 H H56 N N N 0 1.137 -3.075 4.007
99 H57 H H57 N N N 0 1.828 -4.524 4.775
100 H58 H H58 N N N 0 2.816 -6.058 1.6
101 H60 H H60 N N N 0 2.248 -6.485 4.464
102 H61 H H61 N N N 0 3.515 -7.321 3.533
103 H62 H H62 N N N 0 3.876 -5.775 4.339
104 H63 H H63 N N N 0 9.304 1.647 -1.785
105 H64 H H64 N N N 0 7.863 2.468 0.777
106 H25 H H25 N N N 0 0.014 -0.417 -3.453
107 H26 H H26 N N N 0 -1.976 -1.957 -5.182



1HT : Chemical Bonds

Total Number of Bonds: 109
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAR C C sing 1.5292884 N N
2 CAR CAU C C sing 1.5302866 N N
3 CAU CAV C C sing 1.5302252 N N
4 CAV CAW C C sing 1.5302866 N N
5 CAF CBJ C C sing 1.5064946 N N
6 CAW CAX C C sing 1.5306028 N N
7 CAX CBA C C sing 1.5294443 N N
8 CBJ CAQ C C doub 1.3306907 E N
9 CBJ CBO C C sing 1.4694475 N N
10 CAQ CAA C C sing 1.5071516 N N
11 OAN CBO O C doub 1.2154908 N N
12 OAL CBL O C doub 1.2079442 N N
13 CBO OBE C O sing 1.3477867 N N
14 CBA CBL C C sing 1.5071769 N N
15 CBL OBD C O sing 1.3424597 N N
16 OBE CBS O C sing 1.4522593 N N
17 OBD CBT O C sing 1.451763 N N
18 CBS CBT C C sing 1.5444189 N N
19 CBS CBN C C sing 1.5075033 N N
20 CBT CBV C C sing 1.5212452 N N
21 CAE CBI C C sing 1.5066513 N N
22 OAJ CBI O C doub 1.2082856 N N
23 CBI OBG C O sing 1.3425438 N N
24 OBG CBX O C sing 1.4524579 N N
25 CAI CBX C C sing 1.5300415 N N
26 CBN CAG C C sing 1.5072906 N N
27 CBN CBQ C C doub 1.3017261 N N
28 CBV CBX C C sing 1.4745349 N N
29 CBV CBQ C C sing 1.5032172 N N
30 CBX CBB C C sing 1.5305495 N N
31 CBQ CBU C C sing 1.5334344 N N
32 CBB CBR C C sing 1.5034281 N N
33 CBU OBF C O sing 1.4452121 N N
34 CBU CBY C C sing 1.5172653 N N
35 OAM CBM O C doub 1.2079859 N N
36 OBF CBP O C sing 1.3498111 N N
37 CBR OBC C O sing 1.4517335 N N
38 CBR CBY C C sing 1.4983144 N N
39 OBC CBK O C sing 1.3417932 N N
40 CBM OBH C O sing 1.3423837 N N
41 CBM CAZ C C sing 1.5076402 N N
42 CBY OBH C O sing 1.4516742 N N
43 CBY CBW C C sing 1.5401429 N N
44 CAY CBK C C sing 1.5067415 N N
45 CAY CAS C C sing 1.530608 N N
46 CAT CAZ C C sing 1.5300264 N N
47 CAT CAD C C sing 1.5309807 N N
48 CBK OAK C O doub 1.2089702 N N
49 OAO CBP O C doub 1.207408 N N
50 CBP CBW C C sing 1.520102 N N
51 OAP CBW O C sing 1.4285171 N N
52 CBW CAH C C sing 1.5303398 N N
53 CAS CAC C C sing 1.5299157 N N
54 CAB H1 C H sing 1.0898077 N N
55 CAB H2 C H sing 1.0902193 N N
56 CAB H3 C H sing 1.0904169 N N
57 CAR H4 C H sing 1.0901587 N N
58 CAR H5 C H sing 1.0902193 N N
59 CAU H6 C H sing 1.0900679 N N
60 CAV H7 C H sing 1.0889087 N N
61 CAW H8 C H sing 1.0904169 N N
62 CAW H9 C H sing 1.0894526 N N
63 CAX H10 C H sing 1.0900679 N N
64 CAX H11 C H sing 1.0893053 N N
65 CBA H12 C H sing 1.0904169 N N
66 CBA H13 C H sing 1.090072 N N
67 CBT H14 C H sing 1.0893953 N N
68 CBV H15 C H sing 1.0901073 N N
69 CAE H16 C H sing 1.0900023 N N
70 CAE H17 C H sing 1.0904545 N N
71 CAE H18 C H sing 1.0893879 N N
72 CAI H19 C H sing 1.0899018 N N
73 CAI H20 C H sing 1.0893599 N N
74 CAI H21 C H sing 1.0908456 N N
75 CBB H22 C H sing 1.0895861 N N
76 CBB H23 C H sing 1.0903459 N N
77 CBR H24 C H sing 1.089123 N N
78 CAY H27 C H sing 1.0903201 N N
79 CAY H28 C H sing 1.0895985 N N
80 CAS H29 C H sing 1.0895325 N N
81 CAS H30 C H sing 1.0895985 N N
82 CAC H31 C H sing 1.090012 N N
83 CAC H32 C H sing 1.0902967 N N
84 CAC H33 C H sing 1.0895985 N N
85 CAZ H36 C H sing 1.0896522 N N
86 CAT H37 C H sing 1.089805 N N
87 CAD H38 C H sing 1.0901242 N N
88 CAD H39 C H sing 1.0896522 N N
89 CAD H40 C H sing 1.0901954 N N
90 CAH H41 C H sing 1.0902243 N N
91 CAH H42 C H sing 1.0894462 N N
92 CAH H43 C H sing 1.0893586 N N
93 OAP H44 O H sing 0.9673081 N N
94 CBU H47 C H sing 1.0901542 N N
95 CAG H50 C H sing 1.0901693 N N
96 CAG H51 C H sing 1.0907067 N N
97 CAG H52 C H sing 1.0901165 N N
98 CBS H53 C H sing 1.0902903 N N
99 CAF H55 C H sing 1.0901366 N N
100 CAF H56 C H sing 1.089871 N N
101 CAF H57 C H sing 1.0898353 N N
102 CAQ H58 C H sing 1.0807849 N N
103 CAA H60 C H sing 1.0905691 N N
104 CAA H61 C H sing 1.0906352 N N
105 CAA H62 C H sing 1.0897504 N N
106 CAU H63 C H sing 1.0894526 N N
107 CAV H64 C H sing 1.090078 N N
108 CAZ H25 C H sing 1.0910889 N N
109 CAT H26 C H sing 1.0897583 N N



1HT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1HT 4j2t Open in New Window Bound ligand 1 1