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



ZST : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.435 -1.171 -2.057
2 O1 O O1 N N N 0 -2.141 -1.824 -1.309
3 C2 C C2 N Y N 0 -2.029 -0.26 -3.043
4 C3 C C3 N Y N 0 -1.162 0.477 -3.88
5 C4 C C4 N Y N 0 0.28 0.289 -3.731
6 C5 C C5 N Y N 0 -3.409 -0.104 -3.167
7 C6 C C6 N Y N 0 -3.909 0.764 -4.111
8 C7 C C7 N Y N 0 -3.054 1.483 -4.937
9 C8 C C8 N Y N 0 -1.698 1.346 -4.833
10 N1 N N1 N Y N 0 -0.091 -1.271 -1.993
11 N2 N N2 N Y N 0 0.74 -0.534 -2.837
12 C9 C C9 N N N 0 0.511 -2.177 -1.013
13 C10 C C10 N Y N 0 0.75 -1.435 0.276
14 C11 C C11 N Y N 0 1.579 -0.034 2.357
15 C12 C C12 N Y N 0 0.286 -0.606 2.398
16 C13 C C13 N Y N 0 2.089 0.708 3.394
17 C14 C C14 N Y N 0 1.32 0.911 4.525
18 C15 C C15 N Y N 0 0.048 0.362 4.592
19 C16 C C16 N Y N 0 -0.465 -0.375 3.571
20 N3 N N3 N Y N 0 -0.054 -1.298 1.291
21 S1 S S1 N Y N 0 2.163 -0.549 0.762
22 C17 C C17 N N N 0 1.234 1.055 -4.611
23 C18 C C18 N N N 0 2.652 0.688 -4.254
24 O2 O O2 N N N 0 2.865 -0.113 -3.376
25 O3 O O3 N N N 0 3.677 1.251 -4.913
26 C19 C C19 N N N 0 -0.784 0.587 5.828
27 F1 F F1 N N N 0 -0.064 1.365 6.74
28 F2 F F2 N N N 0 -1.965 1.251 5.479
29 F3 F F3 N N N 0 -1.097 -0.645 6.411
30 H5 H H5 N N N 0 -4.08 -0.661 -2.529
31 H6 H H6 N N N 0 -4.977 0.888 -4.211
32 H7 H H7 N N N 0 -3.466 2.159 -5.671
33 H8 H H8 N N N 0 -1.044 1.91 -5.481
34 H91 H 1H9 N N N 0 -0.162 -3.015 -0.83
35 H92 H 2H9 N N N 0 1.459 -2.552 -1.398
36 H13 H H13 N N N 0 3.081 1.129 3.326
37 H14 H H14 N N N 0 1.707 1.493 5.349
38 H16 H H16 N N N 0 -1.459 -0.788 3.658
39 H171 H 1H17 N N N 0 1.088 2.125 -4.461
40 H172 H 2H17 N N N 0 1.046 0.805 -5.655
41 HO3 H HO3 N N N 0 4.586 1.015 -4.684



ZST : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.22 N N
2 C1 C2 C C sing 1.47 N Y
3 C1 N1 C N sing 1.35 N Y
4 C2 C3 C C doub 1.41 N Y
5 C2 C5 C C sing 1.39 N Y
6 C3 C4 C C sing 1.46 N Y
7 C3 C8 C C sing 1.4 N Y
8 C4 N2 C N doub 1.3 N Y
9 C4 C17 C C sing 1.51 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 C7 C C sing 1.39 N Y
13 C6 H6 C H sing 1.08 N N
14 C7 C8 C C doub 1.37 N Y
15 C7 H7 C H sing 1.08 N N
16 C8 H8 C H sing 1.08 N N
17 N1 N2 N N sing 1.4 N Y
18 N1 C9 N C sing 1.46 N N
19 C9 C10 C C sing 1.51 N N
20 C9 H91 C H sing 1.09 N N
21 C9 H92 C H sing 1.09 N N
22 C10 N3 C N doub 1.3 N Y
23 C10 S1 C S sing 1.74 N Y
24 C11 C12 C C doub 1.41 N Y
25 C11 C13 C C sing 1.37 N Y
26 C11 S1 C S sing 1.77 N Y
27 C12 C16 C C sing 1.41 N Y
28 C12 N3 C N sing 1.35 N Y
29 C13 C14 C C doub 1.38 N Y
30 C13 H13 C H sing 1.08 N N
31 C14 C15 C C sing 1.39 N Y
32 C14 H14 C H sing 1.08 N N
33 C15 C16 C C doub 1.36 N Y
34 C15 C19 C C sing 1.51 N N
35 C16 H16 C H sing 1.08 N N
36 C17 C18 C C sing 1.51 N N
37 C17 H171 C H sing 1.09 N N
38 C17 H172 C H sing 1.09 N N
39 C18 O2 C O doub 1.21 N N
40 C18 O3 C O sing 1.34 N N
41 O3 HO3 O H sing 0.97 N N
42 C19 F1 C F sing 1.4 N N
43 C19 F2 C F sing 1.4 N N
44 C19 F3 C F sing 1.4 N N



ZST : Used in PDB Entries

Total Number of PDB Entries: 21
Ligand Code PDB Entry ID Type Total Distinct
ZST 1frb Open in New Window Bound ligand 1 1
ZST 1mar Open in New Window Bound ligand 1 1
ZST 2dux Open in New Window Bound ligand 1 1
ZST 2duz Open in New Window Bound ligand 1 1
ZST 2dv0 Open in New Window Bound ligand 1 1
ZST 2fz8 Open in New Window Bound ligand 1 1
ZST 2fz9 Open in New Window Bound ligand 1 1
ZST 2hv5 Open in New Window Bound ligand 1 1
ZST 2hvn Open in New Window Bound ligand 1 1
ZST 2hvo Open in New Window Bound ligand 1 1
ZST 2pd5 Open in New Window Bound ligand 1 1
ZST 2pdb Open in New Window Bound ligand 1 1
ZST 2pdf Open in New Window Bound ligand 1 1
ZST 2pdi Open in New Window Bound ligand 1 1
ZST 2pdm Open in New Window Bound ligand 1 1
ZST 2pdx Open in New Window Bound ligand 1 1
ZST 3len Open in New Window Bound ligand 1 1
ZST 3m0i Open in New Window Bound ligand 1 1
ZST 3mb9 Open in New Window Bound ligand 1 1
ZST 4jii Open in New Window Bound ligand 1 1
ZST 4kyh Open in New Window Bound ligand 1 1