Chemical Components in the PDB

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6T7 : Summary

Code

6T7

One-letter code

X

Molecule name

3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid

Formula

C12 H11 N3 O3

Formal charge

0

Molecular weight

245.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
SMILES OpenEye OEToolkits 2.0.5 c1cc(cnc1)C2=NN(C(=O)C=C2)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCN1N=C(C=CC1=O)c2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(cnc1)C2=NN(C(=O)C=C2)CCC(=O)O

IUPAC InChI

InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)

IUPAC InChI key

FPHNPEYKDLCEEE-UHFFFAOYSA-N
6T7

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-17

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned