Chemical Components in the PDB

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GFD : Summary

Code

GFD

One-letter code

X

Molecule name

2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide

Formula

C27 H27 N5 O7 S2

Formal charge

0

Molecular weight

597.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(N)cc3)c4ccccc24
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(N)cc3)c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)N

IUPAC InChI

InChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34)

IUPAC InChI key

DFIZGWXPFCOCFG-UHFFFAOYSA-N
GFD

wwPDB Information

Atom count

68 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-06

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



GFD : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 1.311 -1.143 -0.389
2 N12 N N1 N N N 0 -2.96 0.905 0.738
3 C13 C C2 N N N 0 2.782 1.592 -2.136
4 C17 C C3 N Y N 0 -4.323 -0.985 -0.726
5 C22 C C4 N Y N 0 4.123 -0.193 0.679
6 C24 C C5 N Y N 0 5.579 -2.007 0.111
7 C26 C C6 N Y N 0 3.912 -2.289 1.817
8 C02 C C9 N Y N 0 -1.053 2.27 0.203
9 C28 C C7 N Y N 0 -5.245 -1.709 0.006
10 C01 C C8 N Y N 0 0.284 2.405 -0.16
11 C03 C C10 N Y N 0 -1.616 1.024 0.373
12 C04 C C11 N Y N 0 -0.83 -0.131 0.176
13 C05 C C12 N Y N 0 0.531 0.007 -0.194
14 C06 C C13 N Y N 0 1.077 1.298 -0.359
15 C07 C C14 N Y N 0 -1.372 -1.415 0.34
16 C08 C C15 N Y N 0 -0.584 -2.509 0.148
17 C09 C C16 N Y N 0 0.753 -2.373 -0.221
18 C16 C C17 N N N 0 -3.339 0.926 2.153
19 C23 C C18 N Y N 0 5.164 -0.702 -0.074
20 C25 C C19 N Y N 0 4.95 -2.806 1.055
21 C27 C C20 N Y N 0 3.498 -0.986 1.624
22 C29 C C21 N Y N 0 -5.404 -3.062 -0.225
23 C30 C C22 N Y N 0 -4.636 -3.694 -1.195
24 C31 C C23 N Y N 0 -3.71 -2.963 -1.929
25 C32 C C24 N Y N 0 -3.561 -1.61 -1.696
26 C35 C C25 N N N 0 2.683 3.042 -2.537
27 C38 C C26 N N N 0 -3.507 2.353 2.608
28 C41 C C27 N N N 0 6.434 -4.552 0.423
29 N11 N N2 N N N 0 2.418 1.451 -0.724
30 N33 N N3 N N N 0 -4.793 -5.061 -1.431
31 N36 N N4 N N N 0 2.856 3.398 -3.826
32 N40 N N5 N N N 0 -3.738 2.623 3.907
33 O18 O O1 N N N 0 -5.34 1.19 0.152
34 O19 O O2 N N N 0 -3.58 1.293 -1.619
35 O37 O O6 N N N 0 2.448 3.888 -1.701
36 O20 O O3 N N N 0 2.96 1.868 1.647
37 O21 O O4 N N N 0 4.702 2.166 -0.12
38 O34 O O5 N N N 0 5.36 -4.088 1.243
39 O39 O O7 N N N 0 -3.434 3.258 1.803
40 S14 S S1 N N N 0 3.596 1.472 0.44
41 S15 S S2 N N N 0 -4.124 0.74 -0.428
42 H101 H H1 N N N 0 2.349 -1.053 -0.675
43 H132 H H2 N N N 0 2.102 0.999 -2.748
44 H131 H H3 N N N 0 3.803 1.243 -2.285
45 H241 H H4 N N N 0 6.392 -2.404 -0.478
46 H261 H H5 N N N 0 3.421 -2.909 2.553
47 H281 H H6 N N N 0 -5.842 -1.217 0.76
48 H011 H H7 N N N 0 0.705 3.392 -0.287
49 H021 H H8 N N N 0 -1.657 3.153 0.354
50 H071 H H9 N N N 0 -2.408 -1.535 0.622
51 H081 H H10 N N N 0 -1.003 -3.496 0.275
52 H091 H H11 N N N 0 1.354 -3.257 -0.376
53 H161 H H12 N N N 0 -4.278 0.389 2.286
54 H162 H H13 N N N 0 -2.559 0.445 2.745
55 H231 H H14 N N N 0 5.653 -0.08 -0.809
56 H271 H H15 N N N 0 2.685 -0.585 2.212
57 H291 H H16 N N N 0 -6.124 -3.627 0.348
58 H311 H H17 N N N 0 -3.112 -3.451 -2.683
59 H321 H H18 N N N 0 -2.842 -1.041 -2.267
60 H411 H H19 N N N 0 7.316 -3.935 0.594
61 H412 H H20 N N N 0 6.661 -5.588 0.675
62 H413 H H21 N N N 0 6.144 -4.489 -0.626
63 H331 H H22 N N N 0 -5.44 -5.571 -0.917
64 H332 H H23 N N N 0 -4.257 -5.502 -2.108
65 H362 H H24 N N N 0 3.044 2.721 -4.495
66 H361 H H25 N N N 0 2.793 4.33 -4.084
67 H402 H H26 N N N 0 -3.796 1.9 4.55
68 H401 H H27 N N N 0 -3.846 3.542 4.2



GFD : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N33 C30 N C sing 1.4 N N
2 C30 C29 C C doub 1.39 N Y
3 C30 C31 C C sing 1.39 N Y
4 C29 C28 C C sing 1.38 N Y
5 O34 C41 O C sing 1.43 N N
6 O34 C25 O C sing 1.36 N N
7 C31 C32 C C doub 1.38 N Y
8 C28 C17 C C doub 1.38 N Y
9 C26 C25 C C doub 1.39 N Y
10 C26 C27 C C sing 1.38 N Y
11 C25 C24 C C sing 1.39 N Y
12 C32 C17 C C sing 1.38 N Y
13 C17 S15 C S sing 1.76 N N
14 C27 C22 C C doub 1.38 N Y
15 O18 S15 O S doub 1.42 N N
16 C24 C23 C C doub 1.38 N Y
17 O19 S15 O S doub 1.42 N N
18 S15 N12 S N sing 1.66 N N
19 C22 C23 C C sing 1.38 N Y
20 C22 S14 C S sing 1.76 N N
21 O20 S14 O S doub 1.42 N N
22 S14 O21 S O doub 1.42 N N
23 S14 N11 S N sing 1.66 N N
24 N12 C03 N C sing 1.4 N N
25 N12 C16 N C sing 1.47 N N
26 C02 C03 C C doub 1.38 N Y
27 C02 C01 C C sing 1.39 N Y
28 C03 C04 C C sing 1.41 N Y
29 C01 C06 C C doub 1.38 N Y
30 C04 C07 C C doub 1.4 N Y
31 C04 C05 C C sing 1.42 N Y
32 C16 C38 C C sing 1.51 N N
33 C06 C05 C C sing 1.41 N Y
34 C06 N11 C N sing 1.4 N N
35 N40 C38 N C sing 1.35 N N
36 C07 C08 C C sing 1.36 N Y
37 C05 C10 C C doub 1.4 N Y
38 N11 C13 N C sing 1.46 N N
39 C38 O39 C O doub 1.21 N N
40 C08 C09 C C doub 1.39 N Y
41 C10 C09 C C sing 1.36 N Y
42 C13 C35 C C sing 1.51 N N
43 C35 N36 C N sing 1.35 N N
44 C35 O37 C O doub 1.21 N N
45 C10 H101 C H sing 1.08 N N
46 C13 H132 C H sing 1.09 N N
47 C13 H131 C H sing 1.09 N N
48 C24 H241 C H sing 1.08 N N
49 C26 H261 C H sing 1.08 N N
50 C28 H281 C H sing 1.08 N N
51 C01 H011 C H sing 1.08 N N
52 C02 H021 C H sing 1.08 N N
53 C07 H071 C H sing 1.08 N N
54 C08 H081 C H sing 1.08 N N
55 C09 H091 C H sing 1.08 N N
56 C16 H161 C H sing 1.09 N N
57 C16 H162 C H sing 1.09 N N
58 C23 H231 C H sing 1.08 N N
59 C27 H271 C H sing 1.08 N N
60 C29 H291 C H sing 1.08 N N
61 C31 H311 C H sing 1.08 N N
62 C32 H321 C H sing 1.08 N N
63 C41 H411 C H sing 1.09 N N
64 C41 H412 C H sing 1.09 N N
65 C41 H413 C H sing 1.09 N N
66 N33 H331 N H sing 0.97 N N
67 N33 H332 N H sing 0.97 N N
68 N36 H362 N H sing 0.97 N N
69 N36 H361 N H sing 0.97 N N
70 N40 H402 N H sing 0.97 N N
71 N40 H401 N H sing 0.97 N N



GFD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GFD 7xm2 Open in New Window Bound ligand 2 1