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1XC : Summary

Code

1XC

One-letter code

X

Molecule name

6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-[6-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C26 H25 F2 N3 O10 P S

Formal charge

1

Molecular weight

640.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3C4C(C(C(O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)c5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F

IUPAC InChI

InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1

IUPAC InChI key

ZYTGSQWLYZVDKX-IGGXFAESSA-O
1XC

wwPDB Information

Atom count

68 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-24

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned