M00

N-[(2S)-1-hydroxybutan-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 M00 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	6

2D diagram of M00

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Chemical Component Summary
Name	N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)	N-[(2S)-1-oxidanylbutan-2-yl]-3-(4-oxidanylidene-3H-quinazolin-2-yl)propanamide
Formula	C₁₅ H₁₉ N₃ O₃
Molecular Weight	289.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2
SMILES	CACTVS	3.370	CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	CCC(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
Canonical SMILES	CACTVS	3.370	CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1
InChI	InChI	1.03	InChI=1S/C15H19N3O3/c1-2-10(9-19)16-14(20)8-7-13-17-12-6-4-3-5-11(12)15(21)18-13/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18,21)/t10-/m0/s1
InChIKey	InChI	1.03	INPZIMSQNZGLHQ-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	135566845, 72771094
ChEMBL	CHEMBL3092521

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.