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Summary Geometry Related PDB entries

A1AFH

Summary

Name:	7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
Formula:	C17 H19 N3 O4
Formal charge:	0
Formula weight:	329.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
OpenEye OEToolkits	2.0.7	7-ethoxy-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)c2cc1OCC
InChI	InChI	1.06	InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
InChIKey	InChI	1.06	WMLLUHFTFWNDCD-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES	CACTVS	3.385	CCOc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N

219869

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