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Summary Geometry Related PDB entries

QM9

Summary

Name:	(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C19 H16 Cl N3 O2
Formal charge:	0
Formula weight:	353.802 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-amino-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-4-azanyl-6-chloranyl-~{N}-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC(N)(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H16ClN3O2/c20-13-5-6-17-15(9-13)19(21,7-8-25-17)18(24)23-16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8,21H2,(H,23,24)/t19-/m0/s1
InChIKey	InChI	1.06	RPJBJMKATYTDKW-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	N[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)N

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