BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZU

Number of entries in BioLiP:

Chemical formula:

C25 H35 N3 O2

InChI:

InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1

InChIKey:

XKPJTOHUPQWSOJ-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[CH]3CCNC3
ACDLabs 12.01	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1
OpenEye OEToolkits 2.0.7	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)C3CCNC3
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[C@@H]3CCNC3

Name:

4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide

ChEMBL:

CHEMBL233611

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).