Chemical Components in the PDB

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IAT : Summary

Code

IAT

One-letter code

X

Molecule name

[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Formula

C26 H21 N3 O6 S

Formal charge

0

Molecular weight

503.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O

IUPAC InChI

InChI=1S/C26H21N3O6S/c30-19-7-1-16(2-8-19)24-22-13-23(26(34-22)25(24)17-3-9-20(31)10-4-17)36(32,33)35-21-11-5-18(6-12-21)29-15-27-14-28-29/h1-12,14-15,22-23,26,30-31H,13H2/t22-,23+,26+/m0/s1

IUPAC InChI key

HPSZQTYGEXTGDY-PPJWLVRDSA-N
IAT

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-24

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned