Chemical Components in the PDB

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8EK : Summary

Code

8EK

One-letter code

X

Molecule name

2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1~{H}-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid

Formula

C18 H13 N3 O3 S2

Formal charge

0

Molecular weight

383.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3sccc3)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)CSC2=NC(=C(C(=O)N2)C#N)c3cccs3)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3sccc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)CSC2=NC(=C(C(=O)N2)C#N)c3cccs3)CC(=O)O

IUPAC InChI

InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24)

IUPAC InChI key

RJQYGCGMQYVVIB-UHFFFAOYSA-N
8EK

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-09

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned