3GW

5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate

Created:	2012-01-13
Last modified:	2013-01-18

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1 entries where 3GW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	9
Bond Count	78
Aromatic Bond Count	5

2D diagram of 3GW

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Chemical Component Summary
Name	5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate
Systematic Name (OpenEye OEToolkits)	[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-[5-(5-methanoylthiophen-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula	C₂₂ H₂₉ N₃ O₁₈ P₂ S
Molecular Weight	717.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4
SMILES	CACTVS	3.370	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[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
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C(C(=O)NC3=O)c4ccc(s4)C=O)O)O)CO)O)O
Canonical SMILES	CACTVS	3.370	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[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
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)c4ccc(s4)C=O)O)O)CO)O)O
InChI	InChI	1.03	InChI=1S/C22H29N3O18P2S/c1-8(28)23-14-17(31)15(29)11(6-27)41-21(14)42-45(37,38)43-44(35,36)39-7-12-16(30)18(32)20(40-12)25-4-10(19(33)24-22(25)34)13-3-2-9(5-26)46-13/h2-5,11-12,14-18,20-21,27,29-32H,6-7H2,1H3,(H,23,28)(H,35,36)(H,37,38)(H,24,33,34)/t11-,12-,14-,15+,16-,17-,18-,20-,21-/m1/s1
InChIKey	InChI	1.03	PRYRELLFERSIJT-DVUHHYPWSA-N

Related Resource References

Resource Name	Reference
PubChem	137348146

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.