Chemical Components in the PDB

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VI8 : Summary

Code

VI8

One-letter code

X

Molecule name

3-{[(pyridin-3-yl)methyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(pyridin-3-yl)methyl]amino}benzoic acid
OpenEye OEToolkits 2.0.7 3-(pyridin-3-ylmethylamino)benzoic acid

Formula

C13 H12 N2 O2

Formal charge

0

Molecular weight

228.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(NCc2cccnc2)ccc1
SMILES CACTVS 3.385 OC(=O)c1cccc(NCc2cccnc2)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NCc2cccnc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NCc2cccnc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NCc2cccnc2)C(=O)O

IUPAC InChI

InChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)

IUPAC InChI key

FDOXNJWMRVHSSC-UHFFFAOYSA-N
VI8

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned