Chemical Components in the PDB

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4WH : Summary

Code

4WH

One-letter code

X

Molecule name

4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
OpenEye OEToolkits 1.9.2 4-(4-tert-butylphenyl)sulfonyl-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole

Formula

C22 H27 N3 O4 S

Formal charge

0

Molecular weight

429.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
SMILES CACTVS 3.385 COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C

IUPAC InChI

InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3

IUPAC InChI key

HXRSXIPYPZGCEK-UHFFFAOYSA-N
4WH

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-11

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned



4WH : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAE C C1 N N N 0 7.02 -2.02 -0.492
2 CBC C C2 N N N 0 5.979 -1.947 0.627
3 CAF C C3 N N N 0 5.323 -3.318 0.803
4 CAG C C4 N N N 0 6.662 -1.537 1.933
5 CAV C C5 N Y N 0 4.927 -0.928 0.269
6 CAK C C6 N Y N 0 4.174 -1.088 -0.879
7 CAM C C7 N Y N 0 3.209 -0.153 -1.207
8 CAJ C C8 N Y N 0 4.713 0.162 1.091
9 CAL C C9 N Y N 0 3.747 1.095 0.763
10 CAW C C10 N Y N 0 2.999 0.94 -0.388
11 SBD S S1 N N N 0 1.77 2.131 -0.807
12 OAH O O1 N N N 0 2.143 3.339 -0.158
13 OAI O O2 N N N 0 1.577 2.032 -2.211
14 CBA C C11 N Y N 0 0.262 1.61 -0.059
15 CAU C C12 N Y N 0 -0.675 0.799 -0.605
16 CAD C C13 N N N 0 -0.638 0.161 -1.97
17 NAP N N1 N Y N 0 -0.18 1.934 1.161
18 NAQ N N2 N Y N 0 -1.317 1.367 1.36
19 NBB N N3 N Y N 0 -1.656 0.676 0.329
20 CAZ C C14 N Y N 0 -2.833 -0.078 0.193
21 CAN C C15 N Y N 0 -2.772 -1.383 -0.271
22 CAT C C16 N Y N 0 -3.93 -2.125 -0.405
23 CAC C C17 N N N 0 -3.861 -3.543 -0.91
24 CAX C C18 N Y N 0 -5.156 -1.567 -0.074
25 OAR O O3 N N N 0 -6.293 -2.299 -0.207
26 CAA C C19 N N N 0 -7.521 -1.662 0.152
27 CAO C C20 N Y N 0 -5.223 -0.262 0.391
28 CAB C C22 N N N 0 -5.422 2.274 1.304
29 CAY C C21 N Y N 0 -4.063 0.483 0.531
30 OAS O O4 N N N 0 -4.127 1.762 0.987
31 H1 H H1 N N N 0 7.781 -2.756 -0.233
32 H2 H H2 N N N 0 6.534 -2.312 -1.423
33 H3 H H3 N N N 0 7.488 -1.043 -0.617
34 H4 H H4 N N N 0 6.083 -4.054 1.062
35 H5 H H5 N N N 0 4.581 -3.266 1.6
36 H6 H H6 N N N 0 4.836 -3.61 -0.128
37 H7 H H7 N N N 0 7.13 -0.56 1.808
38 H8 H H8 N N N 0 5.92 -1.485 2.73
39 H10 H H10 N N N 0 4.338 -1.942 -1.519
40 H9 H H9 N N N 0 7.423 -2.273 2.192
41 H11 H H11 N N N 0 2.62 -0.277 -2.104
42 H12 H H12 N N N 0 5.298 0.284 1.99
43 H13 H H13 N N N 0 3.579 1.947 1.406
44 H14 H H14 N N N 0 -0.064 -0.765 -1.923
45 H15 H H15 N N N 0 -1.654 -0.057 -2.297
46 H16 H H16 N N N 0 -0.167 0.844 -2.677
47 H17 H H17 N N N 0 -1.818 -1.82 -0.528
48 H18 H H18 N N N 0 -3.739 -4.224 -0.067
49 H19 H H19 N N N 0 -4.781 -3.785 -1.441
50 H20 H H20 N N N 0 -3.012 -3.647 -1.586
51 H21 H H21 N N N 0 -8.349 -2.355 -0.001
52 H22 H H22 N N N 0 -7.484 -1.365 1.2
53 H23 H H23 N N N 0 -7.667 -0.779 -0.471
54 H24 H H24 N N N 0 -6.177 0.171 0.652
55 H25 H H25 N N N 0 -6.05 2.25 0.413
56 H26 H H26 N N N 0 -5.874 1.662 2.084
57 H27 H H27 N N N 0 -5.33 3.302 1.655



4WH : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAD CAU C C sing 1.51 N N
2 OAH SBD O S doub 1.42 N N
3 OAI SBD O S doub 1.42 N N
4 SBD CBA S C sing 1.76 N N
5 SBD CAW S C sing 1.76 N N
6 CAU CBA C C doub 1.35 N Y
7 CAU NBB C N sing 1.36 N Y
8 CAA OAR C O sing 1.43 N N
9 OAS CAB O C sing 1.43 N N
10 OAS CAY O C sing 1.36 N N
11 CAO CAY C C doub 1.39 N Y
12 CAO CAX C C sing 1.39 N Y
13 CAY CAZ C C sing 1.39 N Y
14 CBA NAP C N sing 1.34 N Y
15 OAR CAX O C sing 1.36 N N
16 CAX CAT C C doub 1.39 N Y
17 CAZ NBB C N sing 1.4 N N
18 CAZ CAN C C doub 1.39 N Y
19 NBB NAQ N N sing 1.29 N Y
20 CAT CAN C C sing 1.38 N Y
21 CAT CAC C C sing 1.51 N N
22 CAW CAM C C doub 1.38 N Y
23 CAW CAL C C sing 1.38 N Y
24 NAP NAQ N N doub 1.29 N Y
25 CAM CAK C C sing 1.38 N Y
26 CAL CAJ C C doub 1.38 N Y
27 CAK CAV C C doub 1.38 N Y
28 CAJ CAV C C sing 1.38 N Y
29 CAV CBC C C sing 1.51 N N
30 CAE CBC C C sing 1.53 N N
31 CBC CAG C C sing 1.53 N N
32 CBC CAF C C sing 1.53 N N
33 CAE H1 C H sing 1.09 N N
34 CAE H2 C H sing 1.09 N N
35 CAE H3 C H sing 1.09 N N
36 CAF H4 C H sing 1.09 N N
37 CAF H5 C H sing 1.09 N N
38 CAF H6 C H sing 1.09 N N
39 CAG H7 C H sing 1.09 N N
40 CAG H8 C H sing 1.09 N N
41 CAG H9 C H sing 1.09 N N
42 CAK H10 C H sing 1.08 N N
43 CAM H11 C H sing 1.08 N N
44 CAJ H12 C H sing 1.08 N N
45 CAL H13 C H sing 1.08 N N
46 CAD H14 C H sing 1.09 N N
47 CAD H15 C H sing 1.09 N N
48 CAD H16 C H sing 1.09 N N
49 CAN H17 C H sing 1.08 N N
50 CAC H18 C H sing 1.09 N N
51 CAC H19 C H sing 1.09 N N
52 CAC H20 C H sing 1.09 N N
53 CAA H21 C H sing 1.09 N N
54 CAA H22 C H sing 1.09 N N
55 CAA H23 C H sing 1.09 N N
56 CAO H24 C H sing 1.08 N N
57 CAB H25 C H sing 1.09 N N
58 CAB H26 C H sing 1.09 N N
59 CAB H27 C H sing 1.09 N N



4WH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4WH 5x0r Open in New Window Bound ligand 2 1