WAQ

PIMELOYL-AMP

Created:	2015-10-28
Last modified:	2016-11-16

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2 entries where WAQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	59
Aromatic Bond Count	10

2D diagram of WAQ

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Chemical Component Summary
Name	PIMELOYL-AMP
Systematic Name (OpenEye OEToolkits)	7-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-7-oxidanylidene-heptanoic acid
Formula	C₁₇ H₂₄ N₅ O₁₀ P
Molecular Weight	489.374
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	CPQFOEZUJPOPAM-KRQFVHPKSA-N

Related Resource References

Resource Name	Reference
PubChem	122235217

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