Chemical Components in the PDB

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6PT : Summary

Code

6PT

One-letter code

X

Molecule name

4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
OpenEye OEToolkits 2.0.4 4-[(5-ethanoyl-2-ethyl-3-oxidanylidene-6-phenyl-pyridazin-4-yl)amino]benzoic acid

Formula

C21 H19 N3 O4

Formal charge

0

Molecular weight

377.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O
SMILES CACTVS 3.385 CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
SMILES OpenEye OEToolkits 2.0.4 CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.385 CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)

IUPAC InChI key

HAISKEJFQSPYKC-UHFFFAOYSA-N
6PT

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-18

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned