Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ZV2 : Summary

Code

ZV2

One-letter code

X

Molecule name

2-(2-azanyl-1,3-thiazol-3-yl)-~{N}-(4-fluorophenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(2-azanyl-1,3-thiazol-3-yl)-~{N}-(4-fluorophenyl)ethanamide

Formula

C11 H11 F N3 O S

Formal charge

0

Molecular weight

252.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1scc[n]1CC(=O)Nc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C[N]2=C(SC=C2)N)F
Canonical SMILES CACTVS 3.385 Nc1scc[n]1CC(=O)Nc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C[N]2=C(SC=C2)N)F

IUPAC InChI

InChI=1S/C11H11FN3OS/c12-8-1-3-9(4-2-8)14-10(16)7-15-5-6-17-11(15)13/h1-6H,7,13H2,(H,14,16)

IUPAC InChI key

DBANAUMFACXVKZ-UHFFFAOYSA-N
ZV2

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-05

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned



ZV2 : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0
2 N3 N N2 N N N 0
3 C4 C C1 N N N 0
4 C5 C C2 N N N 0
5 C6 C C3 N Y N 0
6 C7 C C4 N Y N 0
7 C8 C C5 N Y N 0
8 C10 C C6 N Y N 0
9 C1 C C7 N Y N 0
10 S1 S S1 N Y N 0
11 C2 C C8 N Y N 0
12 C3 C C9 N Y N 0
13 N2 N N3 N Y N 0
14 O1 O O1 N N N 0
15 C9 C C10 N Y N 0
16 F1 F F1 N N N 0
17 C11 C C11 N Y N 0
18 H1 H H1 N N N 0
19 H2 H H2 N N N 0
20 H3 H H3 N N N 0
21 H4 H H4 N N N 0
22 H8 H H8 N N N 0
23 H5 H H5 N N N 0
24 H6 H H6 N N N 0
25 H7 H H7 N N N 0
26 H9 H H9 N N N 0
27 H10 H H10 N N N 0
28 H11 H H11 N N N 0



ZV2 : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S1 C1 S C sing N Y
2 S1 C2 S C sing N Y
3 N1 C1 N C sing N N
4 C1 N2 C N doub N Y
5 C2 C3 C C doub N Y
6 N2 C3 N C sing N Y
7 N2 C4 N C sing N N
8 C4 C5 C C sing N N
9 O1 C5 O C doub N N
10 C5 N3 C N sing N N
11 N3 C6 N C sing N N
12 C6 C7 C C doub N Y
13 C6 C11 C C sing N Y
14 C7 C8 C C sing N Y
15 C11 C10 C C doub N Y
16 C8 C9 C C doub N Y
17 C10 C9 C C sing N Y
18 C9 F1 C F sing N N
19 N1 H1 N H sing N N
20 N1 H2 N H sing N N
21 N3 H3 N H sing N N
22 C4 H4 C H sing N N
23 C4 H5 C H sing N N
24 C7 H6 C H sing N N
25 C8 H7 C H sing N N
26 C10 H8 C H sing N N
27 C2 H9 C H sing N N
28 C3 H10 C H sing N N
29 C11 H11 C H sing N N



ZV2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZV2 7g9u Open in New Window Bound ligand 1 1