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BioLiP

PDB CCD ID: 84K
Number of entries in BioLiP: 4
Chemical formula: C24 H30 N2 O3
InChI: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)C(=O)CC
CACTVS 3.385CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCc3ccccc3)C(=O)OC
Name:Carfentanil;
methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
ChEMBL: CHEMBL290429
DrugBank: DB01535
ZINC: ZINC000004215196
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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