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- ChemComp-QPD: (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QPD
NameName: (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide

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Chemical information

Composition
Formula: C17H16N4O2 / Number of atoms: 39 / Formula weight: 308.335 / Formal charge: 0
Others

6v5l

Type: non-polymer / PDB classification: HETAIN / Three letter code: QPD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V5L
History
Create componentDec 5, 2019
Initial releaseDec 18, 2019
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 12.01c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2
CACTVS 3.385NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)N)NNC(=O)c2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)N)NNC(=O)c2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1

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InChIKey

InChI 1.03WSPHGVLLBKLDEN-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[2-(1~{H}-indol-3-ylcarbonyl)hydrazinyl]-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-6v5l:
The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22

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