1VB

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

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

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1 entries where 1VB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of 1VB

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Chemical Component Summary
Name	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)	3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
Formula	C₁₉ H₂₀ N₄ O₄ S
Molecular Weight	400.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C
SMILES	CACTVS	3.370	C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.370	C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1
InChIKey	InChI	1.03	HHRFLQNTWASYFZ-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	135566843, 25620222

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