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Summary Geometry Related PDB entries

A1AFO

Summary

Name:	7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
Formula:	C16 H17 N3 O4
Formal charge:	0
Formula weight:	315.324 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
OpenEye OEToolkits	2.0.7	7-methoxy-1-[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
InChI	InChI	1.06	InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1
InChIKey	InChI	1.06	DKOZNISSKWTTSU-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES	CACTVS	3.385	COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N

221051

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