BioLiP

PDB

BioLiP

PDB CCD ID:

MVY

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl F N2 O3

InChI:

InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1

InChIKey:

IVLMMHCXKNWWBK-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
OpenEye OEToolkits 2.0.7	COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
ACDLabs 12.01	c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
CACTVS 3.385	COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
CACTVS 3.385	COC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2

Name:

methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

ChEMBL:

CHEMBL4517215

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).