Chemical Components in the PDB

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COC : Summary

Code

COC

One-letter code

X

Molecule name

COCAINE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.5.0 methyl (1R,2R,3S,5S,8S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

Formula

C17 H21 N O4

Formal charge

0

Molecular weight

303.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
SMILES CACTVS 3.341 COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC

IUPAC InChI

InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

IUPAC InChI key

ZPUCINDJVBIVPJ-LJISPDSOSA-N
COC

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned