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BioLiP

PDB CCD ID: EID
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N2 O3
InChI: InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
InChIKey: IMYHGORQCPYVBZ-NLFFAJNJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC
CACTVS 3.385CCC(=O)N(c1ccccc1)[C]2(CCN(CCc3ccccc3)C[CH]2C)C(=O)OC
ACDLabs 12.01O=C(OC)C1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)CCc3ccccc3)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2(CCN(CC2C)CCc3ccccc3)C(=O)OC
Name:Lofentanil;
methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
ChEMBL: CHEMBL28198
DrugBank: DB09174
ZINC: ZINC000004216763
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)(download the PDF file).
  • 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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