BioLiP

PDB

BioLiP

PDB CCD ID:

M54

Number of entries in BioLiP:

Chemical formula:

C25 H22 N4 O2

InChI:

InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)

InChIKey:

BUSJQQYKXHYDNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)O)C2=CNC(=O)c3c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN
CACTVS 3.341	NCCCc1cc2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cccc(O)c5

Name:

6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one

ChEMBL:

CHEMBL249441

ZINC:

ZINC000016052489

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).