ChemComp-3C0: N-methyl scopolamine

Basic information

• Entry: Database: PDB chemical components / ID: 3C0
• Name: 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
• Comment: medication, inhibitor*YM

Chemical information

Composition

Formula: C₁₈H₂₄NO₄ / Number of atoms: 47 / Formula weight: 318.387 / Formal charge: 1

Others

4u16

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3C0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U16

History

Create component	Jul 23, 2014
Modify name	Aug 5, 2014
Modify descriptor	Sep 5, 2014
Initial release	Nov 26, 2014
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / HMDB / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
• CACTVS 3.385: C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
• OpenEye OEToolkits 1.9.2: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C

SMILES CANONICAL

• 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
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: LZCOQTDXKCNBEE-IKIFYQGPSA-N

PDB entries

Showing all 4 items

PDB-4u16:
M3-mT4L receptor bound to NMS

PDB-5yc8:
Crystal structure of rationally thermostabilized M2 muscarinic acetylcholine receptor bound with NMS (Hg-derivative)

PDB-5zk8:
Crystal structure of M2 muscarinic acetylcholine receptor bound with NMS

PDB-5zkc:
Crystal structure of rationally thermostabilized M2 muscarinic acetylcholine receptor bound with NMS