Chemical Components in the PDB

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JAO : Summary

Code

JAO

One-letter code

X

Molecule name

(2S)-2-methylheptadecan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methylheptadecan-1-ol
OpenEye OEToolkits 1.7.6 (2S)-2-methylheptadecan-1-ol

Formula

C18 H38 O

Formal charge

0

Molecular weight

270.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(CCCCCCCCCCCCCCC)C
SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[CH](C)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(C)CO
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCC[C@H](C)CO

IUPAC InChI

InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1

IUPAC InChI key

DMNPDGLMNXDSPT-SFHVURJKSA-N
JAO

wwPDB Information

Atom count

57 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-10

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



JAO : Atoms of Molecule

Total Number of Atoms: 57
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 7.718 1.406 -0.725
2 CAE C CAE N N N 0 8.858 -0.701 -0.014
3 CAF C CAF N N N 0 -11.122 -0.273 -0.15
4 CAG C CAG N N N 0 -9.857 0.522 0.18
5 CAH C CAH N N N 0 -8.624 -0.322 -0.148
6 CAI C CAI N N N 0 -7.359 0.474 0.182
7 CAJ C CAJ N N N 0 -6.126 -0.37 -0.146
8 CAK C CAK N N N 0 -4.861 0.426 0.184
9 CAL C CAL N N N 0 -3.628 -0.418 -0.143
10 CAM C CAM N N N 0 -2.363 0.378 0.186
11 CAN C CAN N N N 0 -1.13 -0.466 -0.141
12 CAO C CAO N N N 0 0.135 0.33 0.188
13 CAP C CAP N N N 0 1.368 -0.514 -0.139
14 CAQ C CAQ N N N 0 2.633 0.282 0.19
15 CAR C CAR N N N 0 3.866 -0.562 -0.137
16 CAS C CAS N N N 0 5.131 0.234 0.192
17 CAT C CAT N N N 0 6.365 -0.61 -0.135
18 CAU C CAU S N N 0 7.629 0.186 0.194
19 O3 O O3 N N N 0 10.03 0.0030 0.403
20 H1 H H1 N N N 0 8.619 1.972 -0.49
21 H2 H H2 N N N 0 7.756 1.076 -1.763
22 H3 H H3 N N N 0 6.842 2.037 -0.576
23 H4 H H4 N N N 0 8.753 -1.612 0.574
24 H5 H H5 N N N 0 -11.14 -1.188 0.443
25 H6 H H6 N N N 0 -12.0 0.328 0.083
26 H7 H H7 N N N 0 -11.126 -0.527 -1.21
27 H8 H H8 N N N 0 -9.839 1.437 -0.413
28 H9 H H9 N N N 0 -9.853 0.776 1.24
29 H10 H H10 N N N 0 -8.642 -1.236 0.445
30 H11 H H11 N N N 0 -8.628 -0.575 -1.208
31 H12 H H12 N N N 0 -7.341 1.389 -0.411
32 H13 H H13 N N N 0 -7.355 0.728 1.242
33 H14 H H14 N N N 0 -6.144 -1.285 0.447
34 H15 H H15 N N N 0 -6.129 -0.623 -1.206
35 H16 H H16 N N N 0 -4.843 1.341 -0.408
36 H17 H H17 N N N 0 -4.857 0.68 1.244
37 H18 H H18 N N N 0 -3.646 -1.333 0.449
38 H19 H H19 N N N 0 -2.345 1.293 -0.406
39 H20 H H20 N N N 0 -1.148 -1.381 0.451
40 H21 H H21 N N N 0 -1.133 -0.719 -1.201
41 H22 H H22 N N N 0 0.153 1.245 -0.404
42 H23 H H23 N N N 0 0.139 0.583 1.248
43 H24 H H24 N N N 0 1.35 -1.429 0.453
44 H25 H H25 N N N 0 1.365 -0.767 -1.199
45 H26 H H26 N N N 0 2.651 1.197 -0.402
46 H27 H H27 N N N 0 2.637 0.535 1.25
47 H28 H H28 N N N 0 3.848 -1.477 0.455
48 H29 H H29 N N N 0 3.862 -0.816 -1.197
49 H30 H H30 N N N 0 5.149 1.149 -0.4
50 H31 H H31 N N N 0 6.346 -1.525 0.457
51 H32 H H32 N N N 0 7.591 0.515 1.233
52 H33 H H33 N N N 0 -3.632 -0.671 -1.204
53 H34 H H34 N N N 0 -2.359 0.632 1.246
54 H35 H H35 N N N 0 5.135 0.487 1.252
55 H36 H H36 N N N 0 6.36 -0.864 -1.195
56 H37 H H37 N N N 0 8.946 -0.957 -1.07
57 H38 H H38 N N N 0 10.849 -0.5 0.299



JAO : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAF CAG C C sing 1.53 N N
2 CAG CAH C C sing 1.53 N N
3 CAH CAI C C sing 1.53 N N
4 CAI CAJ C C sing 1.53 N N
5 CAK CAJ C C sing 1.53 N N
6 CAK CAL C C sing 1.53 N N
7 CAM CAL C C sing 1.53 N N
8 CAM CAN C C sing 1.53 N N
9 CAN CAO C C sing 1.53 N N
10 CAO CAP C C sing 1.53 N N
11 CAP CAQ C C sing 1.53 N N
12 CAQ CAR C C sing 1.53 N N
13 CAR CAS C C sing 1.53 N N
14 CAS CAT C C sing 1.53 N N
15 CAT CAU C C sing 1.53 N N
16 CAB CAU C C sing 1.53 N N
17 CAU CAE C C sing 1.53 N N
18 O3 CAE O C sing 1.43 N N
19 CAB H1 C H sing 1.09 N N
20 CAB H2 C H sing 1.09 N N
21 CAB H3 C H sing 1.09 N N
22 CAE H4 C H sing 1.09 N N
23 CAF H5 C H sing 1.09 N N
24 CAF H6 C H sing 1.09 N N
25 CAF H7 C H sing 1.09 N N
26 CAG H8 C H sing 1.09 N N
27 CAG H9 C H sing 1.09 N N
28 CAH H10 C H sing 1.09 N N
29 CAH H11 C H sing 1.09 N N
30 CAI H12 C H sing 1.09 N N
31 CAI H13 C H sing 1.09 N N
32 CAJ H14 C H sing 1.09 N N
33 CAJ H15 C H sing 1.09 N N
34 CAK H16 C H sing 1.09 N N
35 CAK H17 C H sing 1.09 N N
36 CAL H18 C H sing 1.09 N N
37 CAM H19 C H sing 1.09 N N
38 CAN H20 C H sing 1.09 N N
39 CAN H21 C H sing 1.09 N N
40 CAO H22 C H sing 1.09 N N
41 CAO H23 C H sing 1.09 N N
42 CAP H24 C H sing 1.09 N N
43 CAP H25 C H sing 1.09 N N
44 CAQ H26 C H sing 1.09 N N
45 CAQ H27 C H sing 1.09 N N
46 CAR H28 C H sing 1.09 N N
47 CAR H29 C H sing 1.09 N N
48 CAS H30 C H sing 1.09 N N
49 CAT H31 C H sing 1.09 N N
50 CAU H32 C H sing 1.09 N N
51 CAL H33 C H sing 1.09 N N
52 CAM H34 C H sing 1.09 N N
53 CAS H35 C H sing 1.09 N N
54 CAT H36 C H sing 1.09 N N
55 CAE H37 C H sing 1.09 N N
56 O3 H38 O H sing 0.97 N N



JAO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JAO 4jao Open in New Window Bound ligand 2 1