Chemical Components in the PDB

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F4W : Summary

Code

F4W

One-letter code

X

Molecule name

3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid

Formula

C12 H12 N2 O3 S

Formal charge

0

Molecular weight

264.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1
SMILES OpenEye OEToolkits 2.0.6 C1Cc2c(sc3c2C(=O)NC(=N3)CCC(=O)O)C1
Canonical SMILES CACTVS 3.385 OC(=O)CCC1=Nc2sc3CCCc3c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.6 C1Cc2c(sc3c2C(=O)NC(=N3)CCC(=O)O)C1

IUPAC InChI

InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)

IUPAC InChI key

XKPJAYXICQQVTD-UHFFFAOYSA-N
F4W

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

2018-05-31

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned