1VC

methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate

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

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1 entries where 1VC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of 1VC

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Chemical Component Summary
Name	methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
Systematic Name (OpenEye OEToolkits)	methyl (2S)-2-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-3-phenyl-propanoate
Formula	C₂₁ H₂₁ N₃ O₄
Molecular Weight	379.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3
SMILES	CACTVS	3.370	COC(=O)[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)C(Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.370	COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.7.6	COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKey	InChI	1.03	VBHDTUSGPSUCNL-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
PubChem	9269589, 135566846
ChEMBL	CHEMBL3092523

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