Chemical Components in the PDB

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KPS : Summary

Code

KPS

One-letter code

X

Molecule name

pseudouridine 5'-phosphate, linear

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.6 [(2R,3S,4S)-5-[2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Formula

C9 H15 N2 O9 P

Formal charge

0

Molecular weight

326.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=CNC(=O)N1)CC(O)C(O)C(O)COP(=O)(O)O
SMILES CACTVS 3.370 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CC1=CNC(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CC1=CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C9H15N2O9P/c12-5(1-4-2-10-9(16)11-8(4)15)7(14)6(13)3-20-21(17,18)19/h2,5-7,12-14H,1,3H2,(H2,17,18,19)(H2,10,11,15,16)/t5-,6+,7-/m0/s1

IUPAC InChI key

GIMVKTFECLUQAU-XVMARJQXSA-N
KPS

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned