Chemical Components in the PDB

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84K : Summary

Code

84K

One-letter code

X

Molecule name

Carfentanil

Synonyms

methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
OpenEye OEToolkits 2.0.7 methyl 1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

Formula

C24 H30 N2 O3

Formal charge

0

Molecular weight

394.507 Da

SMILES

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

IUPAC 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

IUPAC InChI key

YDSDEBIZUNNPOB-UHFFFAOYSA-N
84K

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-12

Last modified at

2023-09-13

Status

Released

Obsoleted

Not Assigned