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Summary Geometry Related PDB entries

92T

Summary

Name:	1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
Formula:	C24 H17 Cl N8 O
Formal charge:	0
Formula weight:	468.898 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
InChIKey	InChI	1.03	MYNRZMIPPXBMLY-WKILWMFISA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N
SMILES	CACTVS	3.385	Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4)N5C(=O)Nc6cc(ccc56)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl

218500

数据于2024-04-17公开中

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