BioLiP

PDB

BioLiP

PDB CCD ID:

A1BR2

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O2

InChI:

InChI=1S/C20H22N2O2/c21-19(23)17-12-7-13-22(14-17)20(24)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,21,23)/t17-/m0/s1

InChIKey:

VJCDCBHTHBGHRC-KRWDZBQOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(C(c1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(c2ccccc2)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(c2ccccc2)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C(c2ccccc2)c3ccccc3

Name:

(3S)-1-(diphenylacetyl)piperidine-3-carboxamide

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).