Chemical Components in the PDB

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9SD : Summary

Code

9SD

One-letter code

X

Molecule name

(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R)-1,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

Formula

C11 H17 F N O7

Formal charge

1

Molecular weight

294.254 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H16FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8+,9+/m1/s1

IUPAC InChI key

CHPKCUSAUNABPC-HXLXBVJFSA-O
9SD

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2020-01-26

Status

Released

Obsoleted

Not Assigned