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- ChemComp-LOC: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptal... -

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Basic information

EntryDatabase: PDB chemical components / ID: LOC
NameName: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide
Synonyms: COLCHICINE
Commentmedication, antiinflammatory*YM

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Chemical information

Composition
Formula: C22H25NO6 / Number of atoms: 54 / Formula weight: 399.437 / Formal charge: 0
Others

3e22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LOC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E22
History
Create componentAug 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C
CACTVS 3.341COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.341COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

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InChIKey

InChI 1.03IAKHMKGGTNLKSZ-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

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