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BioLiP

PDB CCD ID: MVY
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
OpenEye OEToolkits 2.0.7COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
ACDLabs 12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
CACTVS 3.385COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
CACTVS 3.385COC(=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, Peter L 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).

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