1GW

5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE

Created:	2009-08-17
Last modified:	2011-06-04

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1 entries where 1GW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	9
Bond Count	72
Aromatic Bond Count	5

2D diagram of 1GW

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Chemical Component Summary
Name	5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(5-methanoylthiophen-2-yl)-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Formula	C₂₀ H₂₆ N₂ O₁₈ P₂ S
Molecular Weight	676.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4
SMILES	CACTVS	3.352	OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(sc1C=O)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILES	CACTVS	3.352	OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C20H26N2O18P2S/c23-4-7-1-2-11(43-7)8-3-22(20(31)21-17(8)30)18-15(28)13(26)10(37-18)6-36-41(32,33)40-42(34,35)39-19-16(29)14(27)12(25)9(5-24)38-19/h1-4,9-10,12-16,18-19,24-29H,5-6H2,(H,32,33)(H,34,35)(H,21,30,31)/t9-,10-,12+,13-,14+,15-,16-,18-,19-/m1/s1
InChIKey	InChI	1.03	KKHANSZRQMPJKN-PCGMDOMSSA-N

Related Resource References

Resource Name	Reference
PubChem	44829124
ChEMBL	CHEMBL1229737

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