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Summary Geometry Related PDB entries

0C7

Summary

Name:	N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
Formula:	C17 H13 Cl N8
Formal charge:	0
Formula weight:	364.792 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	GADYBZMYJCZJLX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
SMILES	CACTVS	3.370	Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl

218500

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