Chemical Components in the PDB

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V1K : Summary

Code

V1K

One-letter code

X

Molecule name

2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole

Formula

C15 H13 Cl N2 O3 S

Formal charge

0

Molecular weight

336.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S(=O)(=O)n2c3cc(ccc3nc2Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S(=O)(=O)n2c3cc(ccc3nc2Cl)OC

IUPAC InChI

InChI=1S/C15H13ClN2O3S/c1-10-3-6-12(7-4-10)22(19,20)18-14-9-11(21-2)5-8-13(14)17-15(18)16/h3-9H,1-2H3

IUPAC InChI key

WYUZKMIXXDZEOS-UHFFFAOYSA-N
V1K

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-06

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



V1K : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -4.669 3.066 -1.598
2 C03 C C2 N Y N 0 -3.713 2.164 -0.861
3 C04 C C3 N Y N 0 -3.94 0.801 -0.821
4 C05 C C4 N Y N 0 -3.064 -0.027 -0.145
5 C06 C C5 N Y N 0 -1.96 0.509 0.492
6 C09 C C6 N Y N 0 1.511 -0.373 0.016
7 C10 C C7 N Y N 0 2.11 0.778 0.507
8 C11 C C8 N Y N 0 3.348 1.165 0.025
9 C13 C C9 N N N 0 5.216 2.635 -0.036
10 C14 C C10 N Y N 0 3.992 0.406 -0.947
11 C15 C C11 N Y N 0 3.413 -0.73 -1.439
12 C16 C C12 N Y N 0 2.167 -1.141 -0.961
13 C18 C C13 N Y N 0 0.274 -2.122 -0.526
14 C22 C C14 N Y N 0 -1.732 1.872 0.451
15 C23 C C15 N Y N 0 -2.606 2.698 -0.23
16 N08 N N1 N Y N 0 0.318 -1.021 0.274
17 N17 N N2 N Y N 0 1.357 -2.196 -1.245
18 O12 O O1 N N N 0 3.938 2.292 0.504
19 O20 O O2 N N N 0 -0.186 0.268 2.318
20 O21 O O3 N N N 0 -1.576 -1.714 1.696
21 S07 S S1 N N N 0 -0.843 -0.546 1.355
22 CL1 CL CL1 N N N 0 -1.03 -3.267 -0.572
23 H1 H H1 N N N 0 -5.451 3.4 -0.917
24 H2 H H2 N N N 0 -4.129 3.93 -1.984
25 H3 H H3 N N N 0 -5.119 2.519 -2.427
26 H4 H H4 N N N 0 -4.803 0.382 -1.318
27 H5 H H5 N N N 0 -3.241 -1.092 -0.113
28 H6 H H6 N N N 0 1.612 1.37 1.261
29 H7 H H7 N N N 0 5.573 3.553 0.431
30 H8 H H8 N N N 0 5.922 1.829 0.162
31 H9 H H9 N N N 0 5.127 2.785 -1.112
32 H10 H H10 N N N 0 4.957 0.717 -1.317
33 H11 H H11 N N N 0 3.921 -1.311 -2.194
34 H12 H H12 N N N 0 -0.87 2.29 0.949
35 H13 H H13 N N N 0 -2.428 3.763 -0.262



V1K : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C14 C C doub 1.37 N Y
2 C15 C16 C C sing 1.4 N Y
3 C14 C11 C C sing 1.39 N Y
4 N17 C16 N C sing 1.36 N Y
5 N17 C18 N C doub 1.3 N Y
6 C16 C09 C C doub 1.41 N Y
7 C18 CL1 C CL sing 1.74 N N
8 C18 N08 C N sing 1.36 N Y
9 C13 O12 C O sing 1.43 N N
10 C11 O12 C O sing 1.36 N N
11 C11 C10 C C doub 1.38 N Y
12 C09 C10 C C sing 1.39 N Y
13 C09 N08 C N sing 1.38 N Y
14 N08 S07 N S sing 1.66 N N
15 O20 S07 O S doub 1.42 N N
16 O21 S07 O S doub 1.42 N N
17 S07 C06 S C sing 1.76 N N
18 C06 C05 C C doub 1.38 N Y
19 C06 C22 C C sing 1.38 N Y
20 C05 C04 C C sing 1.38 N Y
21 C22 C23 C C doub 1.38 N Y
22 C04 C03 C C doub 1.38 N Y
23 C23 C03 C C sing 1.38 N Y
24 C03 C02 C C sing 1.51 N N
25 C02 H1 C H sing 1.09 N N
26 C02 H2 C H sing 1.09 N N
27 C02 H3 C H sing 1.09 N N
28 C04 H4 C H sing 1.08 N N
29 C05 H5 C H sing 1.08 N N
30 C10 H6 C H sing 1.08 N N
31 C13 H7 C H sing 1.09 N N
32 C13 H8 C H sing 1.09 N N
33 C13 H9 C H sing 1.09 N N
34 C14 H10 C H sing 1.08 N N
35 C15 H11 C H sing 1.08 N N
36 C22 H12 C H sing 1.08 N N
37 C23 H13 C H sing 1.08 N N



V1K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
V1K 7o3p Open in New Window Bound ligand 1 1