BioLiP

PDB

BioLiP

PDB CCD ID:

7QW

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O

InChI:

InChI=1S/C20H21N3O/c21-18-7-9-23(13-18)12-14-2-1-3-15(10-14)16-4-5-19-17(11-16)6-8-22-20(19)24/h1-6,8,10-11,18H,7,9,12-13,21H2,(H,22,24)/t18-/m1/s1

InChIKey:

KJCKVXKGXLPESD-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N
CACTVS 3.385	N[C@@H]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3
CACTVS 3.385	N[CH]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nccc4c3

Name:

6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one

ChEMBL:

CHEMBL5280643

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).