Chemical Components in the PDB

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AWA : Summary

Code

AWA

One-letter code

X

Molecule name

(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid

Formula

C12 H12 N2 O4

Formal charge

0

Molecular weight

248.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2CC(=NC(=O)N2)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O

IUPAC InChI

InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1

IUPAC InChI key

MTFBEIOPWWFNND-SECBINFHSA-N
AWA

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned