SEQ2FUN

BioLiP

PDB CCD ID: MW4
Number of entries in BioLiP: 1
Chemical formula: C15 H18 Cl F N2 O3
InChI: InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKey: WBCXRKGXRIKPBA-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
ACDLabs 12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
CACTVS 3.385CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
CACTVS 3.385CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
Name:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
ChEMBL: CHEMBL4514380
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).