Chemical Components in the PDB

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KPB : Summary

Code

KPB

One-letter code

X

Molecule name

(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Formula

C20 H17 F4 N3 O4 S

Formal charge

0

Molecular weight

471.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](Sc2cccc(F)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O)F
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](Sc2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O)F

IUPAC InChI

InChI=1S/C20H17F4N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1

IUPAC InChI key

KBRYUNRFSOLXEK-DABHTEOTSA-N
KPB

wwPDB Information

Atom count

49 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-13

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned