Chemical Components in the PDB

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B1K : Summary

Code

B1K

One-letter code

X

Molecule name

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

Formula

C15 H19 N3 O6

Formal charge

0

Molecular weight

337.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1

IUPAC InChI key

YPWXLHANNFWVLG-UJPOAAIJSA-N
B1K

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned