2YW

methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate

Created:	2014-04-29
Last modified:	2015-05-20

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1 entries where 2YW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	16

2D diagram of 2YW

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Chemical Component Summary
Name	methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoate
Formula	C₁₉ H₁₈ N₆ O₃
Molecular Weight	378.385
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
SMILES	CACTVS	3.385	COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
InChI	InChI	1.03	InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)
InChIKey	InChI	1.03	OYIIDOTURROWKC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91757943, 135566932

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