Chemical Components in the PDB

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57S : Summary

Code

57S

One-letter code

X

Molecule name

4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.9.2 [(2R,3S,4S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)pentyl ] dihydrogen phosphate

Formula

C13 H26 N O13 P

Formal charge

0

Molecular weight

435.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(NC(C)=O)C(C(C(O1)CO)O)O)OC(COP(O)(O)=O)C(O)C(CO)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.9.2 CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)O)C(C(CO)O)O)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O

IUPAC InChI

InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1

IUPAC InChI key

VRKCYAMLHZHZPR-BXGOZMQFSA-N
57S

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

NAG

Defined at

2015-08-12

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned