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MOI : Summary

Code

MOI

One-letter code

X

Molecule name

(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL

Synonyms

MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORPH, MORPHINA, NEPENTHE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5alpha,6beta)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol

Formula

C17 H19 N O3

Formal charge

0

Molecular weight

285.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
SMILES CACTVS 3.341 CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
SMILES OpenEye OEToolkits 1.5.0 CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
Canonical SMILES CACTVS 3.341 CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O

IUPAC InChI

InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

IUPAC InChI key

BQJCRHHNABKAKU-KBQPJGBKSA-N
MOI

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned