BioLiP

PDB

BioLiP

PDB CCD ID:

2XC

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O2

InChI:

InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1

InChIKey:

DGYJHACBCFLLBR-VSOYFRJCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O
ACDLabs 12.01	O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O
CACTVS 3.385	Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3
CACTVS 3.385	Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O

Name:

(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one

ZINC:

ZINC000098208346

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).