CJW

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count5
Bond Count51
Aromatic Bond Count16
2D diagram of CJW
Toggle HydrogenToggle Labels

Chemical Component Summary

Name6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
FormulaC19 H19 N3 O7
Molecular Weight401.37
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(O)=O
SMILESOpenEye OEToolkits2.0.6c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)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]nc(n2)c3ccc4cc(ccc4c3)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C19H19N3O7/c23-7-12-13(24)14(25)15(26)16(29-12)18-20-17(21-22-18)10-3-1-9-6-11(19(27)28)4-2-8(9)5-10/h1-6,12-16,23-26H,7H2,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyInChI1.03 NMFYLVHJQQLQJL-IBEHDNSVSA-N

Related Resource References

Resource NameReference
PubChem 132281932
ChEMBL CHEMBL4161353