Chemical Components in the PDB

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HTS : Summary

Code

HTS

One-letter code

X

Molecule name

2-MERCAPTOPHENOL

Systematic names

ProgramVersionName
ACDLabs 12.01 2-sulfanylphenol
OpenEye OEToolkits 1.7.6 2-sulfanylphenol

Formula

C6 H6 O S

Formal charge

0

Molecular weight

126.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1)S)O
SMILES CACTVS 3.385 Oc1ccccc1S
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)O)S
Canonical SMILES CACTVS 3.385 Oc1ccccc1S
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)O)S

IUPAC InChI

InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

IUPAC InChI key

VMKYTRPNOVFCGZ-UHFFFAOYSA-N
HTS

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



HTS : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C6 C C6 N Y N 0 1.581 -1.057 -0.007
2 C1 C C1 N Y N 0 0.203 -0.923 -0.023
3 C2 C C2 N Y N 0 -0.37 0.347 -0.019
4 C3 C C3 N Y N 0 0.443 1.471 0.0
5 C4 C C4 N Y N 0 1.818 1.328 0.016
6 C5 C C5 N Y N 0 2.386 0.068 0.012
7 O1 O O1 N N N 0 -0.589 -2.029 -0.042
8 S1 S S1 N N N 0 -2.123 0.526 -0.039
9 H6 H H6 N N N 0 2.027 -2.041 -0.005
10 H3 H H3 N N N 0 0.003 2.457 0.002
11 H4 H H4 N N N 0 2.451 2.204 0.03
12 H5 H H5 N N N 0 3.46 -0.039 0.024
13 HO1 H HO1 N N N 0 -0.829 -2.356 0.836
14 HS1 H HS1 N N N 0 -2.441 0.546 1.268



HTS : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C1 C C doub 1.38 N Y
2 C6 C5 C C sing 1.38 N Y
3 C6 H6 C H sing 1.08 N N
4 C1 C2 C C sing 1.39 N Y
5 C1 O1 C O sing 1.36 N N
6 C2 C3 C C doub 1.39 N Y
7 C2 S1 C S sing 1.76 N N
8 C3 C4 C C sing 1.38 N Y
9 C3 H3 C H sing 1.08 N N
10 C4 C5 C C doub 1.38 N Y
11 C4 H4 C H sing 1.08 N N
12 C5 H5 C H sing 1.08 N N
13 O1 HO1 O H sing 0.97 N N
14 S1 HS1 S H sing 1.35 N N



HTS : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
HTS 2lxy Open in New Window Bound ligand 1 1
HTS 2osm Open in New Window Bound ligand 1 1