CKQ

4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid

Created: 2017-11-28
Last modified:  2018-02-28

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count55
Aromatic Bond Count17
2D diagram of CKQ
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Chemical Component Summary

Name4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
FormulaC21 H21 N3 O7
Molecular Weight427.407
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyInChI1.03 UQZVJUDMJCTDEV-UYTYNIKBSA-N

Related Resource References

Resource NameReference
PubChem 132281931
ChEMBL CHEMBL4172670