Chemical Components in the PDB

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9Z8 : Summary

Code

9Z8

One-letter code

X

Molecule name

6-(2-Mercaptoacetylamino)-N-phenylhexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-6-[(sulfanylacetyl)amino]hexanamide
OpenEye OEToolkits 1.7.6 N-phenyl-6-(2-sulfanylethanoylamino)hexanamide

Formula

C14 H20 N2 O2 S

Formal charge

0

Molecular weight

280.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)CCCCCNC(=O)CS
SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS
Canonical SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS

IUPAC InChI

InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)

IUPAC InChI key

ICMLRCZXRBTKLJ-UHFFFAOYSA-N
9Z8

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-14

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned



9Z8 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O01 N N N 0 5.919 -1.1 -0.156
2 C02 C C02 N N N 0 5.668 0.069 0.046
3 C03 C C03 N N N 0 6.788 1.059 0.231
4 S04 S S04 N N N 0 8.381 0.202 0.098
5 N05 N N05 N N N 0 4.386 0.483 0.099
6 C06 C C06 N N N 0 3.297 -0.479 -0.086
7 C07 C C07 N N N 0 1.954 0.245 0.02
8 C08 C C08 N N N 0 0.816 -0.759 -0.174
9 C09 C C09 N N N 0 -0.528 -0.035 -0.067
10 C10 C C10 N N N 0 -1.665 -1.04 -0.261
11 C11 C C11 N N N 0 -2.989 -0.327 -0.156
12 O12 O O12 N N N 0 -3.019 0.868 0.054
13 N13 N N13 N N N 0 -4.138 -1.016 -0.295
14 C14 C C14 N Y N 0 -5.367 -0.374 -0.101
15 C15 C C15 N Y N 0 -5.526 0.953 -0.48
16 C16 C C16 N Y N 0 -6.739 1.584 -0.287
17 C17 C C17 N Y N 0 -7.795 0.896 0.282
18 C18 C C18 N Y N 0 -7.64 -0.426 0.66
19 C19 C C19 N Y N 0 -6.431 -1.064 0.465
20 H031 H H031 N N N 0 6.724 1.829 -0.538
21 H032 H H032 N N N 0 6.706 1.522 1.215
22 H05 H H05 N N N 0 4.185 1.418 0.261
23 H061 H H061 N N N 0 3.384 -0.94 -1.07
24 H062 H H062 N N N 0 3.357 -1.249 0.683
25 H071 H H071 N N N 0 1.867 0.707 1.004
26 H072 H H072 N N N 0 1.893 1.015 -0.749
27 H081 H H081 N N N 0 0.903 -1.221 -1.158
28 H082 H H082 N N N 0 0.876 -1.529 0.595
29 H091 H H091 N N N 0 -0.614 0.426 0.917
30 H092 H H092 N N N 0 -0.588 0.735 -0.836
31 H101 H H101 N N N 0 -1.578 -1.501 -1.245
32 H102 H H102 N N N 0 -1.605 -1.81 0.508
33 H13 H H13 N N N 0 -4.115 -1.957 -0.529
34 H15 H H15 N N N 0 -4.701 1.491 -0.924
35 H19 H H19 N N N 0 -6.312 -2.097 0.756
36 H16 H H16 N N N 0 -6.863 2.615 -0.581
37 H17 H H17 N N N 0 -8.743 1.391 0.431
38 H18 H H18 N N N 0 -8.467 -0.96 1.104
39 H32 H H32 N N N 0 9.274 1.191 0.28



9Z8 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.21 N N
2 C02 C03 C C sing 1.51 N N
3 C02 N05 C N sing 1.35 N N
4 C03 S04 C S sing 1.81 N N
5 N05 C06 N C sing 1.46 N N
6 C06 C07 C C sing 1.53 N N
7 C07 C08 C C sing 1.53 N N
8 C08 C09 C C sing 1.53 N N
9 C09 C10 C C sing 1.53 N N
10 C10 C11 C C sing 1.51 N N
11 C11 O12 C O doub 1.21 N N
12 C11 N13 C N sing 1.35 N N
13 N13 C14 N C sing 1.4 N N
14 C14 C15 C C sing 1.39 N Y
15 C14 C19 C C doub 1.39 N Y
16 C15 C16 C C doub 1.38 N Y
17 C16 C17 C C sing 1.38 N Y
18 C17 C18 C C doub 1.38 N Y
19 C18 C19 C C sing 1.38 N Y
20 C03 H031 C H sing 1.09 N N
21 C03 H032 C H sing 1.09 N N
22 N05 H05 N H sing 0.97 N N
23 C06 H061 C H sing 1.09 N N
24 C06 H062 C H sing 1.09 N N
25 C07 H071 C H sing 1.09 N N
26 C07 H072 C H sing 1.09 N N
27 C08 H081 C H sing 1.09 N N
28 C08 H082 C H sing 1.09 N N
29 C09 H091 C H sing 1.09 N N
30 C09 H092 C H sing 1.09 N N
31 C10 H101 C H sing 1.09 N N
32 C10 H102 C H sing 1.09 N N
33 N13 H13 N H sing 0.97 N N
34 C15 H15 C H sing 1.08 N N
35 C19 H19 C H sing 1.08 N N
36 C16 H16 C H sing 1.08 N N
37 C17 H17 C H sing 1.08 N N
38 C18 H18 C H sing 1.08 N N
39 S04 H32 S H sing 1.34 N N



9Z8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9Z8 4cqf Open in New Window Bound ligand 4 1