BioLiP

PDB

BioLiP

PDB CCD ID:

EID

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC
CACTVS 3.385	CCC(=O)N(c1ccccc1)[C]2(CCN(CCc3ccccc3)C[CH]2C)C(=O)OC
ACDLabs 12.01	O=C(OC)C1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)CCc3ccccc3)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC(=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, 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).