Chemical Components in the PDB

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ORO : Summary

Code

ORO

One-letter code

X

Molecule name

OROTIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 2,6-dioxo-3H-pyrimidine-4-carboxylic acid

Formula

C5 H4 N2 O4

Formal charge

0

Molecular weight

156.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1=CC(=O)NC(=O)N1
SMILES CACTVS 3.341 OC(=O)C1=CC(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1=C(NC(=O)NC1=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C1=CC(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(NC(=O)NC1=O)C(=O)O

IUPAC InChI

InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

IUPAC InChI key

PXQPEWDEAKTCGB-UHFFFAOYSA-N
ORO

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned