Chemical Components in the PDB

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OOW : Summary

Code

OOW

One-letter code

X

Molecule name

{[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{S},6~{R})-3-acetamido-5-oxidanyl-2-phosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] ethanoate

Formula

C10 H19 N O13 P2

Formal charge

0

Molecular weight

423.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@H](O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1OC(C)=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C

IUPAC InChI

InChI=1S/C10H19NO13P2/c1-4(12)11-7-9(22-5(2)13)8(14)6(3-21-25(15,16)17)23-10(7)24-26(18,19)20/h6-10,14H,3H2,1-2H3,(H,11,12)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1

IUPAC InChI key

WZRFFNAOXAJBLK-JDDHQFAOSA-N
OOW

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-25

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned