BioLiP

PDB

BioLiP

PDB CCD ID:

84K

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)C(=O)CC
CACTVS 3.385	CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC(=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, 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).