Chemical Components in the PDB

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0C7 : Summary

Code

0C7

One-letter code

X

Molecule name

N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 N4-(2-chlorophenyl)-N2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

Formula

C17 H13 Cl N8

Formal charge

0

Molecular weight

364.792 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4
SMILES CACTVS 3.370 Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl

IUPAC InChI

InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)

IUPAC InChI key

GADYBZMYJCZJLX-UHFFFAOYSA-N
0C7

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-02

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned