1WK

methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside

Created:	2013-07-10
Last modified:	2014-12-24

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2 entries where 1WK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	10

2D diagram of 1WK

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Chemical Component Summary
Name	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
Systematic Name (OpenEye OEToolkits)	6-azanyl-4-[2-[(2R,3S,4R,5R)-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
Formula	C₁₇ H₂₂ N₆ O₅
Molecular Weight	390.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4O)NC)N
SMILES	CACTVS	3.385	CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](O)[CH]4O)c2n1)N
SMILES	OpenEye OEToolkits	1.7.6	CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)O)O)N=C(NC3=O)N
Canonical SMILES	CACTVS	3.385	CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4O)c2n1)N
Canonical SMILES	OpenEye OEToolkits	1.7.6	CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)O)O)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C17H22N6O5/c1-19-17-20-8-5-7-10(21-16(18)23-14(7)26)6(11(8)22-17)3-4-9-12(24)13(25)15(27-2)28-9/h5,9,12-13,15,24-25H,3-4H2,1-2H3,(H2,19,20,22)(H3,18,21,23,26)/t9-,12-,13-,15-/m1/s1
InChIKey	InChI	1.03	VKQAJTKFJIETGO-QGMIFYJMSA-N

Related Resource References

Resource Name	Reference
PubChem	135566851, 117071874

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.