BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFO

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O4

InChI:

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:

DKOZNISSKWTTSU-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
ACDLabs 12.01	NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
CACTVS 3.385	COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7	COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7	COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N

Name:

7-methoxy-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).