Chemical Components in the PDB

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1SI : Summary

Code

1SI

One-letter code

X

Molecule name

3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

Formula

C17 H12 F N3 O2 S

Formal charge

0

Molecular weight

341.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(o2)C=NNC(=O)c3cccc(c3)F
Canonical SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ccccn3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(o2)/C=N/NC(=O)c3cccc(c3)F

IUPAC InChI

InChI=1S/C17H12FN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+

IUPAC InChI key

VDKNIVFIPSLUFD-RGVLZGJSSA-N
1SI

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-06

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned



1SI : Atoms of Molecule

Total Number of Atoms: 36
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 1.943 0.756 -0.005
2 N3 N N2 N Y N 0 -3.092 -1.052 0.001
3 C4 C C1 N Y N 0 6.162 0.397 0.0
4 C5 C C2 N Y N 0 6.736 -0.864 0.002
5 C6 C C3 N Y N 0 5.938 -1.993 0.002
6 C7 C C4 N Y N 0 4.563 -1.872 0.0
7 C8 C C5 N N N 0 0.003 2.07 -0.002
8 C10 C C6 N Y N 0 -2.149 3.381 0.002
9 C13 C C7 N Y N 0 -4.406 -0.884 0.0
10 C15 C C8 N Y N 0 -3.338 -3.388 0.001
11 C17 C C9 N Y N 0 -5.261 -1.982 -0.001
12 C1 C C10 N N N 0 2.506 -0.468 -0.003
13 C11 C C11 N Y N 0 -3.512 3.047 0.0
14 C12 C C12 N Y N 0 -3.59 1.69 0.0
15 C14 C C13 N Y N 0 -2.549 -2.254 0.002
16 C16 C C14 N Y N 0 -4.72 -3.255 0.0
17 C2 C C15 N Y N 0 3.977 -0.605 -0.002
18 C3 C C16 N Y N 0 4.787 0.533 0.004
19 C9 C C17 N Y N 0 -1.453 2.205 0.003
20 F1 F F1 N N N 0 6.948 1.496 0.0
21 N2 N N3 N N N 0 0.548 0.886 0.0
22 O1 O O1 N N N 0 1.803 -1.461 -0.003
23 O2 O O2 N Y N 0 -2.343 1.189 0.002
24 H3 H H3 N N N 0 6.391 -2.974 0.002
25 S1 S S1 N N N 0 -5.078 0.745 -0.001
26 H1 H H1 N N N 0 2.503 1.548 -0.005
27 H2 H H2 N N N 0 7.811 -0.965 0.002
28 H4 H H4 N N N 0 3.942 -2.755 0.0
29 H5 H H5 N N N 0 0.627 2.951 -0.006
30 H6 H H6 N N N 0 -1.73 4.377 -0.002
31 H7 H H7 N N N 0 -2.884 -4.368 0.001
32 H8 H H8 N N N 0 -6.332 -1.842 -0.001
33 H9 H H9 N N N 0 -4.342 3.739 0.0
34 H10 H H10 N N N 0 -1.474 -2.353 0.003
35 H11 H H11 N N N 0 -5.359 -4.126 -0.001
36 H12 H H12 N N N 0 4.339 1.516 0.008



1SI : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 C16 C C doub 1.38 N Y
2 C17 C13 C C sing 1.39 N Y
3 C16 C15 C C sing 1.39 N Y
4 S1 C13 S C sing 1.76 N N
5 S1 C12 S C sing 1.76 N N
6 C13 N3 C N doub 1.32 N Y
7 C15 C14 C C doub 1.38 N Y
8 C11 C12 C C doub 1.36 N Y
9 C11 C10 C C sing 1.4 N Y
10 N3 C14 N C sing 1.32 N Y
11 C12 O2 C O sing 1.34 N Y
12 C10 C9 C C doub 1.37 N Y
13 O2 C9 O C sing 1.35 N Y
14 C9 C8 C C sing 1.46 N N
15 C8 N2 C N doub 1.3 E N
16 N2 N1 N N sing 1.4 N N
17 N1 C1 N C sing 1.35 N N
18 O1 C1 O C doub 1.22 N N
19 C1 C2 C C sing 1.48 N N
20 C2 C7 C C doub 1.4 N Y
21 C2 C3 C C sing 1.4 N Y
22 C7 C6 C C sing 1.38 N Y
23 C3 C4 C C doub 1.38 N Y
24 C6 C5 C C doub 1.38 N Y
25 C4 C5 C C sing 1.39 N Y
26 C4 F1 C F sing 1.35 N N
27 N1 H1 N H sing 0.97 N N
28 C5 H2 C H sing 1.08 N N
29 C6 H3 C H sing 1.08 N N
30 C7 H4 C H sing 1.08 N N
31 C8 H5 C H sing 1.08 N N
32 C10 H6 C H sing 1.08 N N
33 C15 H7 C H sing 1.08 N N
34 C17 H8 C H sing 1.08 N N
35 C11 H9 C H sing 1.08 N N
36 C14 H10 C H sing 1.08 N N
37 C16 H11 C H sing 1.08 N N
38 C3 H12 C H sing 1.08 N N



1SI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1SI 7f8h Open in New Window Bound ligand 3 1