Chemical Components in the PDB

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M5B : Summary

Code

M5B

One-letter code

X

Molecule name

~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide

Formula

C7 H7 N3 O2 S2

Formal charge

0

Molecular weight

229.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(Nc1[nH]ccn1)c2sccc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2
Canonical SMILES CACTVS 3.385 O=[S](=O)(Nc1[nH]ccn1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2

IUPAC InChI

InChI=1S/C7H7N3O2S2/c11-14(12,6-2-1-5-13-6)10-7-8-3-4-9-7/h1-5H,(H2,8,9,10)

IUPAC InChI key

ATSVZZXTTMVGSI-UHFFFAOYSA-N
M5B

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-03

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned



M5B : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAC C C1 N Y N 0 3.012 -1.104 -1.128
2 CAD C C2 N Y N 0 2.687 -2.019 -0.213
3 CAE C C3 N Y N 0 2.291 0.075 -1.056
4 CAF C C4 N Y N 0 -3.464 -1.344 -0.544
5 CAG C C5 N Y N 0 -2.813 -1.504 0.621
6 CAL C C6 N Y N 0 -1.893 0.187 -0.372
7 CAM C C7 N Y N 0 1.38 0.118 -0.082
8 NAH N N1 N N N 0 -1.061 1.262 -0.637
9 NAI N N2 N Y N 0 -2.885 -0.27 -1.182
10 NAJ N N3 N Y N 0 -1.864 -0.558 0.708
11 OAA O O1 N N N 0 -0.065 1.367 1.618
12 OAB O O2 N N N 0 0.96 2.633 -0.278
13 SAK S S1 N Y N 0 1.398 -1.397 0.81
14 SAN S S2 N N N 0 0.317 1.482 0.254
15 H1 H H1 N N N 0 3.783 -1.27 -1.866
16 H5 H H5 N N N 0 -3.019 -2.264 1.361
17 H2 H H2 N N N 0 3.145 -2.992 -0.115
18 H3 H H3 N N N 0 2.457 0.9 -1.733
19 H4 H H4 N N N 0 -4.283 -1.945 -0.911
20 H6 H H6 N N N 0 -1.285 1.885 -1.346
21 H7 H H7 N N N 0 -3.135 0.09 -2.048



M5B : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB SAN O S doub 1.42 N N
2 NAH SAN N S sing 1.66 N N
3 NAH CAL N C sing 1.38 N N
4 NAI CAL N C sing 1.36 N Y
5 NAI CAF N C sing 1.38 N Y
6 SAN CAM S C sing 1.76 N N
7 SAN OAA S O doub 1.42 N N
8 CAL NAJ C N doub 1.31 N Y
9 CAE CAM C C doub 1.33 N Y
10 CAE CAC C C sing 1.38 N Y
11 CAF CAG C C doub 1.34 N Y
12 CAM SAK C S sing 1.76 N Y
13 CAC CAD C C doub 1.33 N Y
14 NAJ CAG N C sing 1.34 N Y
15 SAK CAD S C sing 1.76 N Y
16 CAC H1 C H sing 1.08 N N
17 CAD H2 C H sing 1.08 N N
18 CAE H3 C H sing 1.08 N N
19 CAF H4 C H sing 1.08 N N
20 CAG H5 C H sing 1.08 N N
21 NAH H6 N H sing 0.97 N N
22 NAI H7 N H sing 0.97 N N



M5B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
M5B 6t08 Open in New Window Bound ligand 2 1