Chemical Components in the PDB

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3C0 : Summary

Code

3C0

One-letter code

X

Molecule name

N-methyl scopolamine

Synonyms

(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

Formula

C18 H24 N O4

Formal charge

1

Molecular weight

318.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
SMILES CACTVS 3.385 C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C
Canonical SMILES CACTVS 3.385 C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C

IUPAC InChI

InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1

IUPAC InChI key

LZCOQTDXKCNBEE-IKIFYQGPSA-N
3C0

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned