BioLiP

PDB

BioLiP

PDB CCD ID:

B37

Number of entries in BioLiP:

Chemical formula:

C32 H29 N3 O

InChI:

InChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3

InChIKey:

OZINPIJMBCNUEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6
ACDLabs 10.04	O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
CACTVS 3.341	Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1

Name:

4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline;
[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon

ZINC:

ZINC000058661097

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).