Chemical Components in the PDB

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IV6 : Summary

Code

IV6

One-letter code

X

Molecule name

3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid

Formula

C13 H10 Cl N5 O2

Formal charge

0

Molecular weight

303.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18)

IUPAC InChI key

WLQURJOXOHISNV-UHFFFAOYSA-N
IV6

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned