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Summary Geometry Related PDB entries

P9O

Summary

Name:	(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C18 H18 Cl N3 O2
Formal charge:	0
Formula weight:	343.807 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2CCNCc21
InChI	InChI	1.06	InChI=1S/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/t13-/m1/s1
InChIKey	InChI	1.06	MLMSDXNATONIOS-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4CCNCc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[CH](C(=O)Nc3cncc4CCNCc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3CNCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3CNCC4

222926

数据于2024-07-24公开中

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