1VD

N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

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

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

2D diagram of 1VD

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Chemical Component Summary
Name	N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)	N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-3H-quinazolin-2-yl)propanamide
Formula	C₂₂ H₂₁ N₅ O₂
Molecular Weight	387.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
SMILES	CACTVS	3.370	C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
Canonical SMILES	CACTVS	3.370	C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
InChI	InChI	1.03	InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKey	InChI	1.03	CXFUNVLSNZEBDZ-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566844, 9115134

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