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Summary Geometry Related PDB entries

NJH

Summary

Name:	~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
Formula:	C23 H18 Cl N7 O
Formal charge:	0
Formula weight:	443.888 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H18ClN7O/c24-15-5-1-2-7-18(15)31-19(16-8-10-25-14-27-16)29-30-21(31)22-11-23(12-22,13-22)28-20(32)17-6-3-4-9-26-17/h1-10,14H,11-13H2,(H,28,32)/t22-,23+
InChIKey	InChI	1.03	LCMJPWPEPRTLGD-ZRZAMGCNSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6
SMILES	CACTVS	3.385	Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6)Cl

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