IUG

1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE

Created: 2012-12-17
Last modified:  2013-01-18

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count76
Chiral Atom Count9
Bond Count79
Aromatic Bond Count6
2D diagram of IUG
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
Systematic Name (OpenEye OEToolkits)[2-[[(2R,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
FormulaC22 H30 N3 O19 P2
Molecular Weight702.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O)O)O
SMILESCACTVS3.370O[CH]1[CH](O)[CH](COCc2ccccc2[N+](O)=O)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]1O
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)COCC2C(C(C(C(O2)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)O
Canonical SMILESCACTVS3.370 O[C@H]1[C@@H](O)[C@@H](COCc2ccccc2[N+](O)=O)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(c(c1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)O
InChIInChI1.03 InChI=1S/C22H31N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,25,27-31H,7-9H2,(H,33,34)(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyInChI1.03 NGBDXGVIYRIOPC-DZEIOYJHSA-N