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- ChemComp-M97: 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: M97
NameName: 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium

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Chemical information

Composition
Formula: C23H16N3O2 / Number of atoms: 44 / Formula weight: 366.392 / Formal charge: 1
Others

3rhk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RHK
History
Create componentApr 12, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45
CACTVS 3.370O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6

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SMILES CANONICAL

CACTVS 3.370O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6

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InChI

InChI 1.03InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1

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InChIKey

InChI 1.03DVSVKPFSHABFPS-PMACEKPBSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium

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PDB entries

Showing all 1 items

PDB-3rhk:
Crystal structure of the catalytic domain of c-Met kinase in complex with ARQ 197

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