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Summary Geometry Related PDB entries

R87

Summary

Name:	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C20 H16 Cl F N2 O3
Formal charge:	0
Formula weight:	386.804 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-4-methoxy-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
InChI	InChI	1.06	InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-2-13(21)9-16(18)20)19(25)24-17-11-23-10-12-8-14(22)3-4-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKey	InChI	1.06	FQAWNARVGLFFLT-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc34
SMILES	CACTVS	3.385	CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F
SMILES	OpenEye OEToolkits	2.0.7	COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F

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