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Summary Geometry Related PDB entries

97E

Summary

Name:	1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
Formula:	C26 H15 Cl N8 O
Formal charge:	0
Formula weight:	490.903 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)
InChIKey	InChI	1.03	GQOVEMXVWLBEGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
SMILES	CACTVS	3.385	Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl

223532

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