Chemical Components in the PDB

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PF0 : Summary

Code

PF0

One-letter code

X

Molecule name

3-hydroxy-2-methylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-2-methylbenzoic acid
OpenEye OEToolkits 1.7.0 3-hydroxy-2-methyl-benzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(O)c1C
SMILES CACTVS 3.370 Cc1c(O)cccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1c(O)cccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1O)C(=O)O

IUPAC InChI

InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)

IUPAC InChI key

RIERSGULWXEJKL-UHFFFAOYSA-N

Is part of

1G5 , JE2 , K57
PF0

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-11

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned



PF0 : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -2.094 -1.17 -0.022
2 C2 C C2 N Y N 0 -1.072 -2.101 -0.032
3 C3 C C3 N Y N 0 0.244 -1.686 -0.026
4 C4 C C4 N Y N 0 0.546 -0.323 -0.011
5 C5 C C5 N Y N 0 -0.488 0.615 -0.0020
6 C6 C C6 N Y N 0 -1.804 0.188 -0.0070
7 C7 C C7 N N N 0 -0.171 2.088 0.015
8 C8 C C8 N N N 0 1.954 0.125 -0.0050
9 H23 H H23 N N N 0 -3.106 1.351 0.888
10 H31 H H31 N N Y 0 3.852 -0.437 0.111
11 H32 H H32 N N N 0 0.021 2.43 -1.002
12 H33 H H33 N N N 0 -1.017 2.637 0.429
13 H34 H H34 N N N 0 0.712 2.263 0.63
14 H36 H H36 N N N 0 -3.122 -1.501 -0.031
15 H37 H H37 N N N 0 -1.304 -3.155 -0.043
16 H38 H H38 N N N 0 1.041 -2.416 -0.034
17 O1 O O1 N N Y 0 2.947 -0.778 0.112
18 O2 O O2 N N N 0 -2.814 1.098 0.0020
19 O3 O O3 N N N 0 2.216 1.306 -0.106



PF0 : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H36 C H sing 1.08 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 H37 C H sing 1.08 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 H38 C H sing 1.08 N N
8 C4 C5 C C sing 1.4 N Y
9 C4 C8 C C sing 1.48 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 C7 C C sing 1.51 N N
12 C6 O2 C O sing 1.36 N N
13 C7 H32 C H sing 1.09 N N
14 C7 H33 C H sing 1.09 N N
15 C7 H34 C H sing 1.09 N N
16 C8 O1 C O sing 1.35 N N
17 C8 O3 C O doub 1.21 N N
18 O1 H31 O H sing 0.97 N N
19 O2 H23 O H sing 0.97 N N



PF0 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
PF0 4int Open in New Window Sub-component 4 1
PF0 1kzk Open in New Window Sub-component 1 1
PF0 1msm Open in New Window Sub-component 1 1
PF0 1msn Open in New Window Sub-component 1 1
PF0 2anl Open in New Window Sub-component 2 1
PF0 1mrw Open in New Window Sub-component 1 1
PF0 1mrx Open in New Window Sub-component 1 1