Chemical Components in the PDB

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UAH : Summary

Code

UAH

One-letter code

X

Molecule name

(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 2.0.4 (6-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate

Formula

C7 H10 N O5 P

Formal charge

0

Molecular weight

219.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ncc(cc1O)COP(O)(O)=O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)cc1O
SMILES OpenEye OEToolkits 2.0.4 Cc1c(cc(cn1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(cc(cn1)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C7H10NO5P/c1-5-7(9)2-6(3-8-5)4-13-14(10,11)12/h2-3,9H,4H2,1H3,(H2,10,11,12)

IUPAC InChI key

CKIPHKBHPIDPOG-UHFFFAOYSA-N
UAH

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned