BioLiP

PDB

BioLiP

PDB CCD ID:

Z3F

Number of entries in BioLiP:

Chemical formula:

C18 H24 Cl F N4 O2

InChI:

InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1

InChIKey:

KORUUSLMTDCGIB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
CACTVS 3.385	CN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
ACDLabs 12.01	O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1

Name:

(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)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).