BioLiP

PDB

BioLiP

PDB CCD ID:

MXJ

Number of entries in BioLiP:

Chemical formula:

C16 H22 Cl F N4 O2

InChI:

InChI=1S/C16H22ClFN4O2/c1-2-5-20-16(24)22-8-10(6-11(19)9-22)15(23)21-12-3-4-13(17)14(18)7-12/h3-4,7,10-11H,2,5-6,8-9,19H2,1H3,(H,20,24)(H,21,23)/t10-,11+/m0/s1

InChIKey:

HYGODLCYAHQHCD-WDEREUQCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCCNC(=O)N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CC(C2)N
OpenEye OEToolkits 2.0.7	CCCNC(=O)N1CC(CC(C1)N)C(=O)Nc2ccc(c(c2)F)Cl
CACTVS 3.385	CCCNC(=O)N1C[C@H](N)C[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
CACTVS 3.385	CCCNC(=O)N1C[CH](N)C[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7	CCCNC(=O)N1C[C@H](C[C@H](C1)N)C(=O)Nc2ccc(c(c2)F)Cl

Name:

(3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide

ChEMBL:

CHEMBL4475795

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).