BioLiP

PDB

BioLiP

PDB CCD ID:

5Z3

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl F3 N4 O3

InChI:

InChI=1S/C16H14ClF3N4O3/c17-11-2-1-9(7-10(11)16(18,19)20)23-3-5-24(6-4-23)14(26)12-8-13(25)22-15(27)21-12/h1-2,7-8H,3-6H2,(H2,21,22,25,27)

InChIKey:

CVDMNVBBLCPUMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc(ccc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
ACDLabs 12.01	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(c(Cl)cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)C(F)(F)F)Cl

Name:

6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

ChEMBL:

CHEMBL5078274

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).