BioLiP

PDB

BioLiP

PDB CCD ID:

PM2

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O

InChI:

InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

InChIKey:

CCLHROFBSWWOQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(cnc1)CCc2ccccc2)N4CCC(c3cccc(c3)CN)CC4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN
CACTVS 3.341	NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3

Name:

1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE;
[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

DrugBank:

DB04764

ZINC:

ZINC000012080875

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).