Chemical Components in the PDB

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ZST : Summary

Code

ZST

One-letter code

X

Molecule name

3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
OpenEye OEToolkits 1.5.0 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoic acid

Formula

C19 H12 F3 N3 O3 S

Formal charge

0

Molecular weight

419.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc2nc(sc2cc1)CN3N=C(c4ccccc4C3=O)CC(=O)O
SMILES CACTVS 3.341 OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O

IUPAC InChI

InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

IUPAC InChI key

BCSVCWVQNOXFGL-UHFFFAOYSA-N
ZST

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned