1VA

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

Created:	2013-06-17
Last modified:	2014-02-19

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1 entries where 1VA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	12

2D diagram of 1VA

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Chemical Component Summary
Name	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)	3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]propanamide
Formula	C₂₀ H₂₁ N₃ O₃
Molecular Weight	351.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
SMILES	CACTVS	3.370	OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.370	OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	InChI=1S/C20H21N3O3/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/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKey	InChI	1.03	PKPIHOLUWUTPLW-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3092553
PubChem	72771093, 135566842
ChEMBL	CHEMBL3092553

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.