Chemical Components in the PDB

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SQP : Summary

Code

SQP

One-letter code

X

Molecule name

2-(4-aminophenyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-aminophenyl)benzoic acid

Formula

C13 H11 N O2

Formal charge

0

Molecular weight

213.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1)c2ccccc2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2ccc(cc2)N)C(=O)O
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)c2ccccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2ccc(cc2)N)C(=O)O

IUPAC InChI

InChI=1S/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)

IUPAC InChI key

DHTPJFVSTBGVFV-UHFFFAOYSA-N
SQP

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned