Chemical Components in the PDB

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OVV : Summary

Code

OVV

One-letter code

X

Molecule name

3-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylbenzoic acid
OpenEye OEToolkits 2.0.7 3-methylbenzoic acid

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cccc(c1)C(O)=O
SMILES CACTVS 3.385 Cc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C(=O)O

IUPAC InChI

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

IUPAC InChI key

GPSDUZXPYCFOSQ-UHFFFAOYSA-N
OVV

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-10

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned



OVV : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 2.942 -1.461 0.0020
2 C02 C C2 N Y N 0 1.836 -0.437 0.0010
3 C03 C C3 N Y N 0 2.145 0.911 0.0
4 C04 C C4 N Y N 0 1.136 1.858 0.0
5 C05 C C5 N Y N 0 -0.186 1.463 0.0
6 C06 C C6 N Y N 0 -0.504 0.103 0.0
7 C07 C C7 N Y N 0 0.519 -0.847 -0.0050
8 C08 C C8 N N N 0 -1.917 -0.328 0.0010
9 O09 O O1 N N N 0 -2.191 -1.512 0.0010
10 O10 O O2 N N N 0 -2.902 0.591 0.0
11 H1 H H1 N N N 0 3.209 -1.708 1.029
12 H2 H H2 N N N 0 2.604 -2.362 -0.512
13 H3 H H3 N N N 0 3.813 -1.056 -0.512
14 H4 H H4 N N N 0 3.178 1.227 0.0
15 H5 H H5 N N N 0 1.383 2.91 0.0
16 H6 H H6 N N N 0 -0.972 2.203 0.0
17 H7 H H7 N N N 0 0.28 -1.9 -0.0050
18 H8 H H8 N N N 0 -3.81 0.261 0.0



OVV : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O09 C08 O C doub 1.22 N N
2 C08 O10 C O sing 1.35 N N
3 C08 C06 C C sing 1.48 N N
4 C07 C06 C C doub 1.4 N Y
5 C07 C02 C C sing 1.38 N Y
6 C06 C05 C C sing 1.4 N Y
7 C01 C02 C C sing 1.51 N N
8 C02 C03 C C doub 1.38 N Y
9 C05 C04 C C doub 1.38 N Y
10 C03 C04 C C sing 1.38 N Y
11 C01 H1 C H sing 1.09 N N
12 C01 H2 C H sing 1.09 N N
13 C01 H3 C H sing 1.09 N N
14 C03 H4 C H sing 1.08 N N
15 C04 H5 C H sing 1.08 N N
16 C05 H6 C H sing 1.08 N N
17 C07 H7 C H sing 1.08 N N
18 O10 H8 O H sing 0.97 N N



OVV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OVV 6pqw Open in New Window Bound ligand 1 1