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Summary Geometry Related PDB entries

KU6

Summary

Name:	(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C15 H15 Cl N4 O2
Formal charge:	0
Formula weight:	318.758 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1
InChI	InChI	1.06	InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m1/s1
InChIKey	InChI	1.06	MMSFMHOFPDOWCH-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4

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