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Summary Geometry Related PDB entries

MVX

Summary

Name:	(3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C14 H13 Cl N4 O2
Formal charge:	0
Formula weight:	304.732 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-5-chloranyl-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC1
InChI	InChI	1.06	InChI=1S/C14H13ClN4O2/c15-8-1-4-12-10(5-8)11(6-21-12)13(20)17-14-18-16-7-19(14)9-2-3-9/h1,4-5,7,9,11H,2-3,6H2,(H,17,18,20)/t11-/m1/s1
InChIKey	InChI	1.06	UWYNTVRTJWFJEK-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4

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