Chemical Components in the PDB

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9T1 : Summary

Code

9T1

One-letter code

X

Molecule name

5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid

Synonyms

5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},5~{S},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-3-fluoranyl-4-oxidanylidene-oxane-2-car boxylic acid

Formula

C11 H16 F N O7

Formal charge

0

Molecular weight

293.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O)O
SMILES CACTVS 3.385 C[CH](O)[CH](O)[CH]1O[CH]([CH](F)C(=O)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(C1C(C(=O)C(C(O1)C(=O)O)F)NC(=O)C)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]([C@H]([C@H]1[C@@H](C(=O)[C@H]([C@H](O1)C(=O)O)F)NC(=O)C)O)O

IUPAC InChI

InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-7,9-10,14,16H,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,9+,10-/m1/s1

IUPAC InChI key

CNGWPEUTMWFBNW-QITVGDPKSA-N
9T1

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned