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M95 : Summary
Code
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M95
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One-letter code
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X
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Molecule name
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(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
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Systematic names
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Formula
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C20 H19 N3 O3
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Formal charge
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0
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Molecular weight
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349.383 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C3N=C(\C=C\C(=O)NC(Cc1ccccc1)CO)Nc2ccccc23 |
SMILES
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CACTVS |
3.370 |
OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccccc3N2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O)c3ccccc3N2 |
Canonical SMILES
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CACTVS |
3.370 |
OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C[C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2 |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | VFWJQFJBFDGGJD-NKSUMMKUSA-N |
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wwPDB Information |
Atom count
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45 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-06-17
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Last modified at
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2014-02-14
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Status
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Released
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Obsoleted
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Not Assigned
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