BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFH

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O4

InChI:

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:

WMLLUHFTFWNDCD-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC
CACTVS 3.385	CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7	CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7	CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
CACTVS 3.385	CCOc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O

Name:

7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).