BioLiP

PDB

BioLiP

PDB CCD ID:

UDO

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl F3 N3 O

InChI:

InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1

InChIKey:

OJFZYAQGMWSUID-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2	c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4
ACDLabs 12.01	O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F

Name:

(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

ChEMBL:

CHEMBL3104526

ZINC:

ZINC000095920780

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).