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- ChemComp-DSI: 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: DSI
NameName: 4-hydroxy-6-(1H-indole-2-carbonyl)-8-methyl-3,6,7,8-tetrahydro-3,6-diaza-as-indacene-2-carboxylic acid methyl ester
Synonyms: (+)DUOCARMYCIN SA-INDOLE

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Chemical information

Composition
Formula: C22H19N3O4 / Number of atoms: 48 / Formula weight: 389.404 / Formal charge: 0
Others

1dsi

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DSI / Model coordinates PDB-ID: 1DSI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc4ccccc4n5)C
CACTVS 3.341COC(=O)c1[nH]c2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4
OpenEye OEToolkits 1.5.0CC1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4
OpenEye OEToolkits 1.5.0C[C@@H]1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4

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InChI

InChI 1.03InChI=1S/C22H19N3O4/c1-11-10-25(21(27)15-7-12-5-3-4-6-14(12)23-15)17-9-18(26)20-13(19(11)17)8-16(24-20)22(28)29-2/h3-9,11,23-24,26H,10H2,1-2H3/t11-/m1/s1

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InChIKey

InChI 1.03SVXVQSGKGYZESS-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (8S)-4-hydroxy-6-(1H-indol-2-ylcarbonyl)-8-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
OpenEye OEToolkits 1.5.0methyl (8S)-4-hydroxy-6-(1H-indol-2-ylcarbonyl)-8-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1dsi:
Solution structure of a duocarmycin sa-indole-alkylated dna dupleX

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