Chemical Components in the PDB

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P8J : Summary

Code

P8J

One-letter code

X

Molecule name

methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol

Formula

C16 H27 N3 O11

Formal charge

0

Molecular weight

437.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O
SMILES CACTVS 3.385 CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 COC1C(C(C(C(O1)CO)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O

IUPAC InChI

InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1

IUPAC InChI key

KDTWYQHAYRRJMY-JEECUGMMSA-N
P8J

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-06

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned