BioLiP

PDB

BioLiP

PDB CCD ID:

81I

Number of entries in BioLiP:

Chemical formula:

C25 H24 F N3 O3

InChI:

InChI=1S/C25H24FN3O3/c26-20-7-3-18(4-8-20)19-5-9-21(10-6-19)29-17-22(16-24(29)30)27-11-13-28(14-12-27)25(31)23-2-1-15-32-23/h1-10,15,22H,11-14,16-17H2/t22-/m1/s1

InChIKey:

HVVLTSHAUJYILM-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)[C@@H]3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F
CACTVS 3.385	Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5occc5
CACTVS 3.385	Fc1ccc(cc1)c2ccc(cc2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5occc5

Name:

(4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one

ChEMBL:

CHEMBL5089326

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).