Chemical Components in the PDB

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7PI : Summary

Code

7PI

One-letter code

X

Molecule name

1-((5-phenylthiophen-2-yl)sulfonyl)-1H-pyrazole

Synonyms

IMTVC-212

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(5-phenylthiophen-2-yl)sulfonylpyrazole

Formula

C13 H10 N2 O2 S2

Formal charge

0

Molecular weight

290.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(n1cccn1)c2sc(cc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(s2)S(=O)(=O)n3cccn3
Canonical SMILES CACTVS 3.385 O=[S](=O)(n1cccn1)c2sc(cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(s2)S(=O)(=O)n3cccn3

IUPAC InChI

InChI=1S/C13H10N2O2S2/c16-19(17,15-10-4-9-14-15)13-8-7-12(18-13)11-5-2-1-3-6-11/h1-10H

IUPAC InChI key

UKYIIJUGJLWBAF-UHFFFAOYSA-N
7PI

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-02

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned



7PI : Atoms of Molecule

Total Number of Atoms: 29
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 -1.82 -0.33 -0.24
2 C10 C C2 N Y N 0 -3.731 0.712 0.972
3 C11 C C3 N Y N 0 3.298 1.554 0.595
4 C12 C C4 N Y N 0 3.996 2.394 -0.205
5 C13 C C5 N Y N 0 4.257 1.726 -1.406
6 C2 C C6 N Y N 0 -1.246 -0.977 -1.274
7 C3 C C7 N Y N 0 0.104 -1.219 -1.124
8 C4 C C8 N Y N 0 0.635 -0.777 0.019
9 C5 C C9 N Y N 0 -3.247 0.046 -0.155
10 C6 C C10 N Y N 0 -4.117 -0.263 -1.202
11 C7 C C11 N Y N 0 -5.448 0.091 -1.117
12 C8 C C12 N Y N 0 -5.92 0.751 0.003
13 C9 C C13 N Y N 0 -5.063 1.061 1.045
14 N1 N N1 N Y N 0 3.123 0.397 -0.077
15 N2 N N2 N Y N 0 3.734 0.53 -1.331
16 O1 O O1 N N N 0 2.364 -0.869 1.901
17 O2 O O2 N N N 0 2.837 -2.048 -0.252
18 S1 S S1 N Y N 0 -0.61 -0.009 0.995
19 S2 S S2 N N N 0 2.327 -0.943 0.482
20 H1 H H1 N N N 0 -3.064 0.95 1.788
21 H2 H H2 N N N 0 2.947 1.77 1.593
22 H3 H H3 N N N 0 4.299 3.401 0.042
23 H4 H H4 N N N 0 4.796 2.13 -2.25
24 H5 H H5 N N N 0 -1.799 -1.283 -2.15
25 H6 H H6 N N N 0 0.688 -1.73 -1.876
26 H7 H H7 N N N 0 -3.749 -0.778 -2.077
27 H8 H H8 N N N 0 -6.122 -0.147 -1.926
28 H9 H H9 N N N 0 -6.963 1.027 0.065
29 H10 H H10 N N N 0 -5.44 1.572 1.918



7PI : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 S2 O S doub 1.42 N N
2 C3 C2 C C sing 1.38 N Y
3 C3 C4 C C doub 1.34 N Y
4 C2 C1 C C doub 1.35 N Y
5 C6 C7 C C doub 1.38 N Y
6 C6 C5 C C sing 1.4 N Y
7 C4 S2 C S sing 1.76 N N
8 C4 S1 C S sing 1.76 N Y
9 S2 N1 S N sing 1.66 N N
10 S2 O2 S O doub 1.42 N N
11 C1 C5 C C sing 1.48 N N
12 C1 S1 C S sing 1.76 N Y
13 C7 C8 C C sing 1.38 N Y
14 C11 N1 C N sing 1.35 N Y
15 C11 C12 C C doub 1.35 N Y
16 C5 C10 C C doub 1.4 N Y
17 N1 N2 N N sing 1.4 N Y
18 C12 C13 C C sing 1.4 N Y
19 C8 C9 C C doub 1.38 N Y
20 C10 C9 C C sing 1.38 N Y
21 N2 C13 N C doub 1.31 N Y
22 C10 H1 C H sing 1.08 N N
23 C11 H2 C H sing 1.08 N N
24 C12 H3 C H sing 1.08 N N
25 C13 H4 C H sing 1.08 N N
26 C2 H5 C H sing 1.08 N N
27 C3 H6 C H sing 1.08 N N
28 C6 H7 C H sing 1.08 N N
29 C7 H8 C H sing 1.08 N N
30 C8 H9 C H sing 1.08 N N
31 C9 H10 C H sing 1.08 N N



7PI : Used in PDB Entries

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