Chemical Components in the PDB

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A1IA4 : Summary

Code

A1IA4

One-letter code

X

Molecule name

5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid

Formula

C16 H17 N3 O4

Formal charge

0

Molecular weight

315.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O

IUPAC InChI

InChI=1S/C16H17N3O4/c20-14-10-19(9-13(15(14)21)16(22)23)12-3-1-11(2-4-12)18-7-5-17-6-8-18/h1-4,9-10,17,20H,5-8H2,(H,22,23)

IUPAC InChI key

QDMRKYATDZSKFZ-UHFFFAOYSA-N
A1IA4

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-10

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned