Chemical Components in the PDB

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IC7 : Summary

Code

IC7

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H20 F3 N3 O5 S

Formal charge

0

Molecular weight

555.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6

IUPAC InChI

InChI=1S/C27H20F3N3O5S/c28-27(29,30)18-5-11-21(12-6-18)38-39(35,36)23-13-22-24(16-3-9-20(34)10-4-16)25(26(23)37-22)17-1-7-19(8-2-17)33-15-31-14-32-33/h1-12,14-15,22-23,26,34H,13H2/t22-,23+,26+/m0/s1

IUPAC InChI key

BAFLJQNFEGUISN-PPJWLVRDSA-N
IC7

wwPDB Information

Atom count

59 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-27

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned