Chemical Components in the PDB

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U61 : Summary

Code

U61

One-letter code

X

Molecule name

2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{R},5~{R},6~{R})-2-[[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl]-6-(hydroxymethyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,5-diol

Formula

C23 H23 F N6 O4

Formal charge

0

Molecular weight

466.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)O)n4cc(nn4)c5ccccc5
SMILES CACTVS 3.385 OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O

IUPAC InChI

InChI=1S/C23H23FN6O4/c24-16-8-6-15(7-9-16)17-10-29(27-25-17)12-19-22(32)21(23(33)20(13-31)34-19)30-11-18(26-28-30)14-4-2-1-3-5-14/h1-11,19-23,31-33H,12-13H2/t19-,20+,21+,22-,23-/m0/s1

IUPAC InChI key

SRBNPRKOXDJHBB-NQQQLTFYSA-N
U61

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-23

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned