Chemical Components in the PDB

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A1H9V : Summary

Code

A1H9V

One-letter code

X

Molecule name

~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide

Formula

C5 H9 N3 O2 S

Formal charge

0

Molecular weight

175.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c[nH]nc1
SMILES OpenEye OEToolkits 2.0.7 CN(C)S(=O)(=O)c1c[nH]nc1
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c[nH]nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)S(=O)(=O)c1c[nH]nc1

IUPAC InChI

InChI=1S/C5H9N3O2S/c1-8(2)11(9,10)5-3-6-7-4-5/h3-4H,1-2H3,(H,6,7)

IUPAC InChI key

HEIPZBCMZXCIPT-UHFFFAOYSA-N
A1H9V

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned



A1H9V : Atoms of Molecule

Total Number of Atoms: 20
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 1.676 -0.021 0.687
2 N3 N N2 N Y N 0 -2.928 -0.676 0.461
3 C4 C C1 N Y N 0 -1.729 1.132 0.124
4 C5 C C2 N Y N 0 -1.707 -1.093 0.065
5 C1 C C3 N N N 0 2.089 1.231 1.325
6 C2 C C4 N N N 0 2.089 -1.306 1.258
7 C3 C C5 N Y N 0 -0.946 0.005 -0.15
8 N2 N N3 N Y N 0 -2.919 0.724 0.485
9 O1 O O1 N N N 0 0.959 1.28 -1.284
10 O2 O O2 N N N 0 0.953 -1.219 -1.347
11 S1 S S1 N N N 0 0.735 0.015 -0.676
12 H8 H H1 N N N 0 -3.68 -1.246 0.686
13 H7 H H2 N N N 0 -1.409 2.16 0.044
14 H9 H H3 N N N 0 -1.393 -2.119 -0.058
15 H1 H H4 N N N 0 3.04 1.556 0.904
16 H3 H H5 N N N 0 1.333 1.995 1.149
17 H2 H H6 N N N 0 2.202 1.072 2.397
18 H5 H H7 N N N 0 1.685 -2.118 0.654
19 H4 H H8 N N N 0 3.177 -1.366 1.267
20 H6 H H9 N N N 0 1.712 -1.389 2.277



A1H9V : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.46 N N
2 N1 C2 N C sing 1.47 N N
3 N1 S1 N S sing 1.66 N N
4 S1 O1 S O doub 1.42 N N
5 S1 O2 S O doub 1.42 N N
6 S1 C3 S C sing 1.76 N N
7 C3 C4 C C sing 1.4 N Y
8 C4 N2 C N doub 1.31 N Y
9 N2 N3 N N sing 1.4 N Y
10 N3 C5 N C sing 1.35 N Y
11 C3 C5 C C doub 1.35 N Y
12 N3 H8 N H sing 0.97 N N
13 C4 H7 C H sing 1.08 N N
14 C5 H9 C H sing 1.08 N N
15 C1 H1 C H sing 1.09 N N
16 C1 H3 C H sing 1.09 N N
17 C1 H2 C H sing 1.09 N N
18 C2 H5 C H sing 1.09 N N
19 C2 H4 C H sing 1.09 N N
20 C2 H6 C H sing 1.09 N N



A1H9V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1H9V 9f51 Open in New Window Bound ligand 1 1