Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

F4A : Summary

Code

F4A

One-letter code

X

Molecule name

4-[(9H-purin-6-yl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(9H-purin-6-yl)amino]benzamide
OpenEye OEToolkits 2.0.6 4-(9~{H}-purin-6-ylamino)benzamide

Formula

C12 H10 N6 O

Formal charge

0

Molecular weight

254.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3
SMILES CACTVS 3.385 NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2

IUPAC InChI

InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)

IUPAC InChI key

HNZGNBCVBQTPNR-UHFFFAOYSA-N
F4A

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned