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- ChemComp-M95: (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: M95
NameName: (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide

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Chemical information

Composition
Formula: C20H19N3O3 / Number of atoms: 45 / Formula weight: 349.383 / Formal charge: 0
Others

4l7p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L7P
History
Create componentJun 17, 2013
Initial releaseFeb 19, 2014
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 12.01O=C3N=C(\C=C\C(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O)c3ccccc3N2

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SMILES CANONICAL

CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2

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InChI

InChI 1.03InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1

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InChIKey

InChI 1.03VFWJQFJBFDGGJD-NKSUMMKUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6(E)-3-(4-oxidanylidene-1H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-4l7p:
Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0395

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