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X1F : Summary

Code

X1F

One-letter code

X

Molecule name

5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 2.0.7 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,3-diacetyloxy-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid

Formula

C15 H23 N O11

Formal charge

0

Molecular weight

393.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C1(O)CC(O)C(NC(C)=O)C(O1)C(OC(C)=O)C(O)COC(C)=O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)COC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)(C(=O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)COC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=O)C)(C(=O)O)O)O

IUPAC InChI

InChI=1S/C15H23NO11/c1-6(17)16-11-9(20)4-15(24,14(22)23)27-13(11)12(26-8(3)19)10(21)5-25-7(2)18/h9-13,20-21,24H,4-5H2,1-3H3,(H,16,17)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1

IUPAC InChI key

NIHNZVQGPXTJRU-FSTWUICMSA-N
X1F

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-18

Last modified at

2024-08-30

Status

Released

Obsoleted

Not Assigned