Chemical Components in the PDB

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9C1 : Summary

Code

9C1

One-letter code

X

Molecule name

2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose

Synonyms

2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose
OpenEye OEToolkits 2.0.6 (~{E})-4-chloranyl-~{N}-[(3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]but-2-enamide

Formula

C10 H16 Cl N O6

Formal charge

0

Molecular weight

281.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)Cl
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\CCl)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)Cl

IUPAC InChI

InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1

IUPAC InChI key

LKECTNVLFDGIBK-KKRTVAFTSA-N
9C1

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

GCS

Defined at

2017-04-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned