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- ChemComp-71P: ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71P
NameName: ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

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Chemical information

Composition
Formula: C22H25NO5S / Number of atoms: 54 / Formula weight: 415.503 / Formal charge: 0
Others

5lp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LP6
History
Create componentAug 12, 2016
Initial releaseSep 21, 2016
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / 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

CACTVS 3.385COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03CMEGANPVAXDBPL-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5lp6:
Crystal structure of Tubulin-Stathmin-TTL-Thiocolchicine Complex

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