Chemical Components in the PDB

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WGX : Summary

Code

WGX

One-letter code

X

Molecule name

~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

Formula

C25 H30 N4 O4 S

Formal charge

0

Molecular weight

482.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
SMILES OpenEye OEToolkits 2.0.6 CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5
Canonical SMILES CACTVS 3.385 CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5

IUPAC InChI

InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3

IUPAC InChI key

CUHWZFQJNZKBNU-UHFFFAOYSA-N
WGX

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-18

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned



WGX : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 -1.599 -2.813 2.293
2 CAB C C2 N N N 0 -4.257 -0.169 -2.055
3 CAG C C3 N Y N 0 4.212 0.084 -0.861
4 CAH C C4 N Y N 0 3.626 0.689 0.233
5 CAI C C5 N Y N 0 2.215 -1.218 0.515
6 CAJ C C6 N Y N 0 -0.862 -0.232 1.459
7 CAK C C7 N Y N 0 -2.151 1.05 -0.648
8 CAL C C8 N N N 0 -0.797 5.424 -1.885
9 CAM C C9 N N N 0 4.233 -3.277 -2.545
10 CAN C C10 N N N 0 2.734 -3.543 -2.395
11 CAO C C11 N N N 0 -1.283 5.353 -0.435
12 CAP C C12 N N N 0 0.292 4.369 -2.102
13 CAQ C C13 N N N 0 4.471 -1.77 -2.486
14 CAR C C14 N N N 0 2.325 -3.206 -0.963
15 CAS C C15 N N N 0 -1.798 3.942 -0.142
16 CAT C C16 N N N 0 -0.269 2.986 -1.761
17 CAV C C17 N Y N 0 3.799 -1.174 -1.277
18 CAW C C18 N Y N 0 2.802 -1.828 -0.586
19 CAX C C19 N Y N 0 -0.47 1.039 1.078
20 CAY C C20 N Y N 0 2.619 0.038 0.919
21 CAZ C C21 N Y N 0 -1.117 1.683 0.021
22 CBA C C22 N N N 0 -3.283 -2.785 0.533
23 CBB C C23 N N N 0 -3.966 -2.103 -0.603
24 CBC C C24 N Y N 0 -1.896 -0.874 0.786
25 CBD C C25 N Y N 0 -2.539 -0.232 -0.275
26 NAU N N1 N N N 0 0.575 1.681 1.754
27 NBE N N2 N N N 0 -0.72 2.97 -0.364
28 NBF N N3 N N N 0 -2.282 -2.153 1.178
29 NBG N N4 N N N 0 -3.58 -0.86 -0.955
30 OAC O O1 N N N 0 -3.623 -3.901 0.872
31 OAD O O2 N N N 0 -4.873 -2.655 -1.193
32 OAE O O3 N N N 0 1.318 -0.247 3.102
33 OAF O O4 N N N 0 2.802 1.743 2.815
34 SBH S S1 N N N 0 1.862 0.803 2.314
35 H1 H H1 N N N 0 -2.035 -3.8 2.454
36 H2 H H2 N N N 0 -0.54 -2.918 2.06
37 H3 H H3 N N N 0 -1.716 -2.214 3.197
38 H4 H H4 N N N 0 -5.038 -0.811 -2.462
39 H5 H H5 N N N 0 -4.703 0.754 -1.684
40 H6 H H6 N N N 0 -3.535 0.065 -2.837
41 H7 H H7 N N N 0 4.995 0.596 -1.4
42 H8 H H8 N N N 0 3.954 1.667 0.551
43 H9 H H9 N N N 0 1.431 -1.728 1.054
44 H10 H H10 N N N 0 -0.361 -0.728 2.277
45 H11 H H11 N N N 0 -2.65 1.549 -1.465
46 H12 H H12 N N N 0 -1.631 5.229 -2.559
47 H13 H H13 N N N 0 -0.389 6.414 -2.085
48 H14 H H14 N N N 0 4.775 -3.759 -1.731
49 H15 H H15 N N N 0 4.582 -3.669 -3.501
50 H16 H H16 N N N 0 2.179 -2.917 -3.093
51 H17 H H17 N N N 0 2.526 -4.594 -2.599
52 H18 H H18 N N N 0 -0.457 5.585 0.238
53 H19 H H19 N N N 0 -2.088 6.073 -0.285
54 H20 H H20 N N N 0 0.612 4.385 -3.144
55 H21 H H21 N N N 0 1.143 4.586 -1.456
56 H22 H H22 N N N 0 5.543 -1.577 -2.433
57 H23 H H23 N N N 0 4.068 -1.306 -3.386
58 H24 H H24 N N N 0 1.238 -3.243 -0.882
59 H25 H H25 N N N 0 2.761 -3.937 -0.283
60 H26 H H26 N N N 0 -2.132 3.884 0.893
61 H27 H H27 N N N 0 -2.633 3.716 -0.806
62 H28 H H28 N N N 0 -1.111 2.764 -2.417
63 H29 H H29 N N N 0 0.508 2.235 -1.901
64 H30 H H30 N N N 0 0.545 2.641 1.894



WGX : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CBB O C doub 1.21 N N
2 CAB NBG C N sing 1.46 N N
3 CBB NBG C N sing 1.35 N N
4 CBB CBA C C sing 1.49 N N
5 OAC CBA O C doub 1.21 N N
6 NBG CBD N C sing 1.39 N N
7 CBA NBF C N sing 1.35 N N
8 CBD CAK C C doub 1.39 N Y
9 CBD CBC C C sing 1.4 N Y
10 NBF CBC N C sing 1.39 N N
11 NBF CAA N C sing 1.46 N N
12 CAK CAZ C C sing 1.38 N Y
13 CBC CAJ C C doub 1.39 N Y
14 CAZ NBE C N sing 1.4 N N
15 CAZ CAX C C doub 1.4 N Y
16 CAJ CAX C C sing 1.38 N Y
17 CAT NBE C N sing 1.47 N N
18 CAT CAP C C sing 1.53 N N
19 NBE CAS N C sing 1.47 N N
20 CAX NAU C N sing 1.4 N N
21 CAS CAO C C sing 1.53 N N
22 CAL CAP C C sing 1.53 N N
23 CAL CAO C C sing 1.53 N N
24 NAU SBH N S sing 1.66 N N
25 OAF SBH O S doub 1.42 N N
26 SBH CAY S C sing 1.76 N N
27 SBH OAE S O doub 1.42 N N
28 CAY CAH C C doub 1.38 N Y
29 CAY CAI C C sing 1.38 N Y
30 CAH CAG C C sing 1.38 N Y
31 CAI CAW C C doub 1.39 N Y
32 CAG CAV C C doub 1.39 N Y
33 CAW CAV C C sing 1.38 N Y
34 CAW CAR C C sing 1.51 N N
35 CAN CAR C C sing 1.53 N N
36 CAN CAM C C sing 1.53 N N
37 CAV CAQ C C sing 1.51 N N
38 CAQ CAM C C sing 1.53 N N
39 CAA H1 C H sing 1.09 N N
40 CAA H2 C H sing 1.09 N N
41 CAA H3 C H sing 1.09 N N
42 CAB H4 C H sing 1.09 N N
43 CAB H5 C H sing 1.09 N N
44 CAB H6 C H sing 1.09 N N
45 CAG H7 C H sing 1.08 N N
46 CAH H8 C H sing 1.08 N N
47 CAI H9 C H sing 1.08 N N
48 CAJ H10 C H sing 1.08 N N
49 CAK H11 C H sing 1.08 N N
50 CAL H12 C H sing 1.09 N N
51 CAL H13 C H sing 1.09 N N
52 CAM H14 C H sing 1.09 N N
53 CAM H15 C H sing 1.09 N N
54 CAN H16 C H sing 1.09 N N
55 CAN H17 C H sing 1.09 N N
56 CAO H18 C H sing 1.09 N N
57 CAO H19 C H sing 1.09 N N
58 CAP H20 C H sing 1.09 N N
59 CAP H21 C H sing 1.09 N N
60 CAQ H22 C H sing 1.09 N N
61 CAQ H23 C H sing 1.09 N N
62 CAR H24 C H sing 1.09 N N
63 CAR H25 C H sing 1.09 N N
64 CAS H26 C H sing 1.09 N N
65 CAS H27 C H sing 1.09 N N
66 CAT H28 C H sing 1.09 N N
67 CAT H29 C H sing 1.09 N N
68 NAU H30 N H sing 0.97 N N



WGX : Used in PDB Entries

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