Chemical Components in the PDB

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A1L2I : Summary

Code

A1L2I

One-letter code

X

Molecule name

Acarviosin

Synonyms

(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol

Formula

C14 H25 N O8

Formal charge

0

Molecular weight

335.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.385 CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7+,8-,9-,10+,11+,12+,13-,14+/m1/s1

IUPAC InChI key

KFHKERRGDZTZQJ-SHCNSHNESA-N
A1L2I

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-21

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned