BioLiP

PDB

BioLiP

PDB CCD ID:

Z6F

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl F N4 O3

InChI:

InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1

InChIKey:

YJQIDERPUXKPOK-KGLIPLIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
CACTVS 3.385	CN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
CACTVS 3.385	CN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01	O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO

Name:

(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-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).