Chemical Components in the PDB

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0GH : Summary

Code

0GH

One-letter code

X

Molecule name

N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6 5-[methyl(methylsulfonyl)amino]-N1-[(2S)-1-[[(2S,3R)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]-N3-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

Formula

C35 H47 N5 O6 S

Formal charge

0

Molecular weight

665.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
SMILES CACTVS 3.370 CC(C)CNC(=O)[CH](NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CNC(=O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C

IUPAC InChI

InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1

IUPAC InChI key

UZFAOTIMARRSKT-TYUOOWEOSA-N
0GH

wwPDB Information

Atom count

94 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0GH : Atoms of Molecule

Total Number of Atoms: 94
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -7.29 -1.007 -1.398
2 CAF C CAF N Y N 0 2.971 -5.366 1.556
3 CAG C CAG N Y N 0 2.132 -6.28 0.948
4 CAH C CAH N Y N 0 0.778 -6.017 0.851
5 CAI C CAI N Y N 0 0.264 -4.84 1.362
6 CAJ C CAJ N Y N 0 1.105 -3.924 1.966
7 CAK C CAK N Y N 0 2.457 -4.189 2.068
8 CAL C CAL N N N 0 -2.54 -2.744 0.31
9 CAN C CAN N Y N 0 -4.103 0.436 -0.96
10 CAO C CAO N Y N 0 -3.137 1.372 -0.623
11 CAP C CAP N Y N 0 -1.965 0.967 0.02
12 CAQ C CAQ N Y N 0 -1.77 -0.377 0.327
13 CAR C CAR N Y N 0 -2.743 -1.315 -0.014
14 CAS C CAS N Y N 0 -3.909 -0.905 -0.661
15 CAT C CAT N N N 0 -0.936 1.966 0.38
16 CAW C CAW S N N 0 1.215 2.563 1.357
17 CAX C CAX N N N 0 2.579 1.877 1.451
18 CAY C CAY N N N 0 0.866 3.192 2.707
19 CAZ C CAZ N Y N 0 -0.418 3.971 2.581
20 CBA C CBA N Y N 0 -0.384 5.306 2.223
21 CBB C CBB N Y N 0 -1.562 6.02 2.108
22 CBC C CBC N Y N 0 -2.773 5.4 2.35
23 CBD C CBD N Y N 0 -2.807 4.065 2.707
24 CBE C CBE N Y N 0 -1.63 3.349 2.819
25 CBG C CBG S N N 0 4.217 0.608 0.199
26 CBH C CBH R N N 0 4.14 -0.902 0.435
27 CBJ C CBJ N N N 0 3.278 -1.545 -0.653
28 CBK C CBK N N N 0 9.055 1.037 -3.734
29 CBL C CBL N N N 0 8.385 1.01 -2.358
30 CBM C CBM N N N 0 8.824 2.234 -1.553
31 CBN C CBN N N N 0 6.865 1.031 -2.531
32 CBP C CBP N N N 0 4.878 0.875 -1.129
33 CBR C CBR R N N 0 -1.212 -4.554 1.257
34 CBS C CBS N N N 0 -1.89 -4.876 2.59
35 CBT C CBT N N N 0 -5.755 2.219 -1.446
36 H1 H H1 N N N 0 10.138 1.023 -3.611
37 H10 H H10 N N N 0 6.765 0.794 -0.423
38 H11 H H11 N N N 0 4.8 1.071 0.995
39 H12 H H12 N N N 0 3.696 -1.095 1.412
40 H13 H H13 N N N 0 3.669 -1.275 -1.634
41 H14 H H14 N N N 0 3.298 -2.629 -0.539
42 H15 H H15 N N N 0 2.251 -1.19 -0.561
43 H16 H H16 N N N 0 6.034 -1.157 1.105
44 H17 H H17 N N N 0 2.172 0.457 0.018
45 H19 H H19 N N N 0 2.571 1.163 2.274
46 H2 H H2 N N N 0 8.742 0.165 -4.308
47 H20 H H20 N N N 0 3.351 2.626 1.628
48 H21 H H21 N N N 0 1.251 3.34 0.592
49 H22 H H22 N N N 0 0.743 2.407 3.453
50 H23 H H23 N N N 0 1.669 3.862 3.014
51 H24 H H24 N N N 0 0.562 5.791 2.034
52 H25 H H25 N N N 0 -1.536 7.063 1.829
53 H26 H H26 N N N 0 -3.694 5.959 2.261
54 H27 H H27 N N N 0 -3.753 3.58 2.897
55 H28 H H28 N N N 0 -1.656 2.306 3.094
56 H29 H H29 N N N 0 0.333 0.637 1.211
57 H3 H H3 N N N 0 8.762 1.944 -4.263
58 H30 H H30 N N N 0 -0.867 -0.693 0.828
59 H31 H H31 N N N 0 -3.29 2.415 -0.857
60 H32 H H32 N N N 0 -5.325 2.846 -2.227
61 H33 H H33 N N N 0 -6.843 2.236 -1.525
62 H34 H H34 N N N 0 -5.457 2.599 -0.469
63 H35 H H35 N N N 0 -7.939 -0.245 -0.966
64 H36 H H36 N N N 0 -7.896 -1.735 -1.938
65 H37 H H37 N N N 0 -6.74 -1.51 -0.603
66 H38 H H38 N N N 0 -4.663 -1.632 -0.925
67 H39 H H39 N N N 0 -0.736 -2.487 1.173
68 H4 H H4 N N N 0 8.678 0.103 -1.83
69 H40 H H40 N N N 0 -1.646 -5.171 0.47
70 H41 H H41 N N N 0 -1.456 -4.26 3.377
71 H42 H H42 N N N 0 -2.957 -4.669 2.514
72 H43 H H43 N N N 0 -1.74 -5.929 2.829
73 H44 H H44 N N N 0 0.122 -6.731 0.375
74 H45 H H45 N N N 0 2.533 -7.199 0.548
75 H46 H H46 N N N 0 4.029 -5.571 1.633
76 H47 H H47 N N N 0 3.113 -3.475 2.544
77 H48 H H48 N N N 0 0.703 -3.004 2.366
78 H5 H H5 N N N 0 8.346 2.215 -0.573
79 H6 H H6 N N N 0 9.907 2.22 -1.43
80 H7 H H7 N N N 0 8.53 3.141 -2.082
81 H8 H H8 N N N 0 6.563 1.977 -2.98
82 H9 H H9 N N N 0 6.561 0.208 -3.179
83 NAE N NAE N N N 0 -5.275 0.844 -1.603
84 NAV N NAV N N N 0 0.195 1.574 1.0
85 NBF N NBF N N N 0 2.861 1.173 0.193
86 NBO N NBO N N N 0 6.223 0.884 -1.222
87 NBQ N NBQ N N N 0 -1.413 -3.139 0.936
88 OAC O OAC N N N 0 -6.808 0.595 -3.477
89 OAD O OAD N N N 0 -5.142 -1.163 -2.973
90 OAM O OAM N N N 0 -3.388 -3.561 0.013
91 OAU O OAU N N N 0 -1.109 3.139 0.116
92 OBI O OBI N N N 0 5.455 -1.459 0.392
93 OBV O OBV N N N 0 4.2 1.082 -2.113
94 SAB S SAB N N N 0 -6.12 -0.226 -2.543



0GH : Chemical Bonds

Total Number of Bonds: 96
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAK CAF C C doub 1.38 N Y
2 CAK CAJ C C sing 1.38 N Y
3 CAF CAG C C sing 1.38 N Y
4 CBK CBL C C sing 1.53 N N
5 CAJ CAI C C doub 1.38 N Y
6 CBA CBB C C doub 1.38 N Y
7 CBA CAZ C C sing 1.38 N Y
8 CAG CAH C C doub 1.38 N Y
9 CAY CAZ C C sing 1.51 N N
10 CAY CAW C C sing 1.53 N N
11 CBL CBM C C sing 1.53 N N
12 CBL CBN C C sing 1.53 N N
13 CAX CAW C C sing 1.53 N N
14 CAX NBF C N sing 1.47 N N
15 CAI CAH C C sing 1.38 N Y
16 CAI CBR C C sing 1.51 N N
17 CBB CBC C C sing 1.38 N Y
18 CBS CBR C C sing 1.53 N N
19 CAZ CBE C C doub 1.38 N Y
20 NBO CBN N C sing 1.47 N N
21 NBO CBP N C sing 1.35 N N
22 CBG NBF C N sing 1.47 N N
23 CBG CBP C C sing 1.51 N N
24 CBG CBH C C sing 1.53 N N
25 CAW NAV C N sing 1.46 N N
26 CBR NBQ C N sing 1.46 N N
27 CBP OBV C O doub 1.21 N N
28 NAV CAT N C sing 1.35 N N
29 CBH OBI C O sing 1.43 N N
30 CBH CBJ C C sing 1.53 N N
31 CBC CBD C C doub 1.38 N Y
32 NBQ CAL N C sing 1.35 N N
33 CBE CBD C C sing 1.38 N Y
34 CAT CAP C C sing 1.48 N N
35 CAT OAU C O doub 1.21 N N
36 CAQ CAP C C doub 1.39 N Y
37 CAQ CAR C C sing 1.39 N Y
38 CAL CAR C C sing 1.48 N N
39 CAL OAM C O doub 1.21 N N
40 CAP CAO C C sing 1.4 N Y
41 CAR CAS C C doub 1.4 N Y
42 CAO CAN C C doub 1.39 N Y
43 CAS CAN C C sing 1.39 N Y
44 OAD SAB O S doub 1.42 N N
45 CAN NAE C N sing 1.4 N N
46 NAE SAB N S sing 1.66 N N
47 NAE CBT N C sing 1.46 N N
48 SAB OAC S O doub 1.42 N N
49 SAB CAA S C sing 1.81 N N
50 CBK H1 C H sing 1.09 N N
51 CBK H2 C H sing 1.09 N N
52 CBK H3 C H sing 1.09 N N
53 CBL H4 C H sing 1.09 N N
54 CBM H5 C H sing 1.09 N N
55 CBM H6 C H sing 1.09 N N
56 CBM H7 C H sing 1.09 N N
57 CBN H8 C H sing 1.09 N N
58 CBN H9 C H sing 1.09 N N
59 NBO H10 N H sing 0.97 N N
60 CBG H11 C H sing 1.09 N N
61 CBH H12 C H sing 1.09 N N
62 CBJ H13 C H sing 1.09 N N
63 CBJ H14 C H sing 1.09 N N
64 CBJ H15 C H sing 1.09 N N
65 OBI H16 O H sing 0.97 N N
66 NBF H17 N H sing 1.01 N N
67 CAX H19 C H sing 1.09 N N
68 CAX H20 C H sing 1.09 N N
69 CAW H21 C H sing 1.09 N N
70 CAY H22 C H sing 1.09 N N
71 CAY H23 C H sing 1.09 N N
72 CBA H24 C H sing 1.08 N N
73 CBB H25 C H sing 1.08 N N
74 CBC H26 C H sing 1.08 N N
75 CBD H27 C H sing 1.08 N N
76 CBE H28 C H sing 1.08 N N
77 NAV H29 N H sing 0.97 N N
78 CAQ H30 C H sing 1.08 N N
79 CAO H31 C H sing 1.08 N N
80 CBT H32 C H sing 1.09 N N
81 CBT H33 C H sing 1.09 N N
82 CBT H34 C H sing 1.09 N N
83 CAA H35 C H sing 1.09 N N
84 CAA H36 C H sing 1.09 N N
85 CAA H37 C H sing 1.09 N N
86 CAS H38 C H sing 1.08 N N
87 NBQ H39 N H sing 0.97 N N
88 CBR H40 C H sing 1.09 N N
89 CBS H41 C H sing 1.09 N N
90 CBS H42 C H sing 1.09 N N
91 CBS H43 C H sing 1.09 N N
92 CAH H44 C H sing 1.08 N N
93 CAG H45 C H sing 1.08 N N
94 CAF H46 C H sing 1.08 N N
95 CAK H47 C H sing 1.08 N N
96 CAJ H48 C H sing 1.08 N N



0GH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0GH 4gid Open in New Window Bound ligand 4 1