Chemical Components in the PDB

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82E : Summary

Code

82E

One-letter code

X

Molecule name

5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

Formula

C13 H12 N4 O3 S2

Formal charge

0

Molecular weight

336.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H12N4O3S2/c1-20-10-4-2-9(3-5-10)17-8-11(15-16-17)12-6-7-13(21-12)22(14,18)19/h2-8H,1H3,(H2,14,18,19)

IUPAC InChI key

VMVUOOHEBHJELO-UHFFFAOYSA-N
82E

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-22

Last modified at

2015-11-06

Status

Released

Obsoleted

Not Assigned



82E : Atoms of Molecule

Total Number of Atoms: 34
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 -5.741 1.15 1.49
2 S2 S S2 N N N 0 -5.312 0.865 -0.083
3 O5 O O5 N N N 0 -6.309 0.009 -0.623
4 O6 O O6 N N N 0 -4.985 2.129 -0.645
5 C7 C C7 N Y N 0 -3.817 -0.068 -0.055
6 C8 C C8 N Y N 0 -3.745 -1.401 -0.033
7 C9 C C9 N Y N 0 -2.464 -1.917 -0.013
8 C10 C C10 N Y N 0 -1.485 -0.992 -0.019
9 S11 S S11 N Y N 0 -2.197 0.616 -0.059
10 C12 C C12 N Y N 0 -0.034 -1.283 -0.002
11 N13 N N13 N Y N 0 0.519 -2.506 0.022
12 N14 N N14 N Y N 0 1.802 -2.405 0.032
13 N15 N N15 N Y N 0 2.139 -1.044 0.013
14 C16 C C16 N Y N 0 0.964 -0.355 -0.013
15 C17 C C17 N Y N 0 3.432 -0.499 0.013
16 C18 C C18 N Y N 0 4.538 -1.337 0.042
17 C19 C C19 N Y N 0 5.81 -0.8 0.042
18 C20 C C20 N Y N 0 5.983 0.576 0.012
19 C21 C C21 N Y N 0 4.877 1.414 -0.017
20 C22 C C22 N Y N 0 3.605 0.878 -0.022
21 O23 O O23 N N N 0 7.235 1.104 0.012
22 C24 C C24 N N N 0 7.339 2.529 -0.02
23 H1N1 H H1N1 N N N 0 -6.592 0.827 1.827
24 H2N1 H H2N1 N N N 0 -5.141 1.637 2.077
25 H8 H H8 N N N 0 -4.623 -2.03 -0.03
26 H9 H H9 N N N 0 -2.263 -2.978 0.006
27 H16 H H16 N N N 0 0.846 0.719 -0.033
28 H18 H H18 N N N 0 4.404 -2.408 0.066
29 H19 H H19 N N N 0 6.671 -1.452 0.065
30 H21 H H21 N N N 0 5.012 2.485 -0.04
31 H22 H H22 N N N 0 2.744 1.53 -0.045
32 H124 H H124 N N N 0 6.844 2.949 0.856
33 H224 H H224 N N N 0 8.39 2.817 -0.016
34 H324 H H324 N N N 0 6.861 2.908 -0.923



82E : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 O23 C O sing 1.43 N N
2 O23 C20 O C sing 1.36 N N
3 C20 C19 C C doub 1.39 N Y
4 C20 C21 C C sing 1.39 N Y
5 C19 C18 C C sing 1.38 N Y
6 C21 C22 C C doub 1.38 N Y
7 C18 C17 C C doub 1.39 N Y
8 C22 C17 C C sing 1.39 N Y
9 C17 N15 C N sing 1.4 N N
10 N15 C16 N C sing 1.36 N Y
11 N15 N14 N N sing 1.4 N Y
12 C16 C12 C C doub 1.36 N Y
13 N14 N13 N N doub 1.29 N Y
14 C12 N13 C N sing 1.34 N Y
15 C12 C10 C C sing 1.48 N N
16 C10 C9 C C doub 1.35 N Y
17 C10 S11 C S sing 1.76 N Y
18 C9 C8 C C sing 1.38 N Y
19 S11 C7 S C sing 1.76 N Y
20 O6 S2 O S doub 1.42 N N
21 C8 C7 C C doub 1.34 N Y
22 C7 S2 C S sing 1.76 N N
23 S2 O5 S O doub 1.42 N N
24 S2 N1 S N sing 1.66 N N
25 N1 H1N1 N H sing 0.97 N N
26 N1 H2N1 N H sing 0.97 N N
27 C8 H8 C H sing 1.08 N N
28 C9 H9 C H sing 1.08 N N
29 C16 H16 C H sing 1.08 N N
30 C18 H18 C H sing 1.08 N N
31 C19 H19 C H sing 1.08 N N
32 C21 H21 C H sing 1.08 N N
33 C22 H22 C H sing 1.08 N N
34 C24 H124 C H sing 1.09 N N
35 C24 H224 C H sing 1.09 N N
36 C24 H324 C H sing 1.09 N N



82E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
82E 5fl5 Open in New Window Bound ligand 4 1