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Summary Geometry Related PDB entries

JWR

Summary

Name:	2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
Formula:	C18 H11 Cl2 N5 O
Formal charge:	0
Formula weight:	384.219 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits	2.0.7	2,3-bis(chloranyl)-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C18H11Cl2N5O/c19-15-13(6-8-21-16(15)20)18(26)22-12-7-9-25-14(10-12)23-17(24-25)11-4-2-1-3-5-11/h1-10H,(H,22,26)
InChIKey	InChI	1.03	ZOMFEZZBRUREBY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl
SMILES	CACTVS	3.385	Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl

222415

数据于2024-07-10公开中

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