Chemical Components in the PDB

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FHK : Summary

Code

FHK

One-letter code

X

Molecule name

4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid

Formula

C21 H14 N2 O6 S

Formal charge

0

Molecular weight

422.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(N[S](=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C21H14N2O6S/c24-19-17-3-1-2-4-18(17)20(25)23(19)15-9-11-16(12-10-15)30(28,29)22-14-7-5-13(6-8-14)21(26)27/h1-12,22H,(H,26,27)

IUPAC InChI key

KCHARURJHJMOQX-UHFFFAOYSA-N
FHK

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-06

Last modified at

2019-05-30

Status

Released

Obsoleted

Not Assigned



FHK : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O6 O O1 N N N 0 -4.039 4.423 -0.959
2 O5 O O2 N N N 0 -5.475 3.847 0.635
3 C21 C C1 N N N 0 -4.649 3.501 -0.187
4 O4 O O3 N N N 0 3.9 -1.591 -1.451
5 C20 C C2 N Y N 0 6.416 0.255 -0.989
6 C19 C C3 N Y N 0 7.305 1.227 -0.558
7 C18 C C4 N Y N 0 6.921 2.157 0.391
8 C17 C C5 N Y N 0 5.641 2.129 0.923
9 O3 O O4 N N N 0 2.649 1.436 1.641
10 C16 C C6 N N N 0 3.34 0.84 0.839
11 C15 C C7 N Y N 0 4.742 1.163 0.502
12 C14 C C8 N Y N 0 5.134 0.215 -0.466
13 C13 C C9 N N N 0 3.956 -0.651 -0.684
14 N2 N N1 N N N 0 2.957 -0.223 0.109
15 C12 C C10 N Y N 0 -0.533 -0.871 1.077
16 C11 C C11 N Y N 0 0.72 -0.292 1.022
17 C10 C C12 N Y N 0 1.685 -0.809 0.168
18 C9 C C13 N Y N 0 1.388 -1.907 -0.628
19 C8 C C14 N Y N 0 0.133 -2.481 -0.569
20 C7 C C15 N Y N 0 -0.826 -1.964 0.283
21 O2 O O5 N N N 0 -2.265 -4.047 -0.078
22 O1 O O6 N N N 0 -2.963 -2.361 1.63
23 S1 S S1 N N N 0 -2.423 -2.705 0.361
24 N1 N N2 N N N 0 -3.369 -1.951 -0.77
25 C6 C C16 N Y N 0 -3.054 0.346 -1.424
26 C5 C C17 N Y N 0 -3.685 -0.605 -0.626
27 C4 C C18 N Y N 0 -4.632 -0.21 0.316
28 C3 C C19 N Y N 0 -4.945 1.117 0.461
29 C2 C C20 N Y N 0 -4.314 2.074 -0.34
30 C1 C C21 N Y N 0 -3.359 1.675 -1.281
31 H2 H H1 N N N 0 -4.292 5.346 -0.822
32 H14 H H2 N N N 0 6.72 -0.466 -1.734
33 H13 H H3 N N N 0 8.305 1.259 -0.965
34 H12 H H4 N N N 0 7.622 2.909 0.719
35 H11 H H5 N N N 0 5.347 2.857 1.664
36 H1 H H10 N N N 0 -3.703 -2.448 -1.533
37 H10 H H6 N N N 0 -1.282 -0.472 1.744
38 H9 H H7 N N N 0 0.949 0.562 1.642
39 H8 H H8 N N N 0 2.136 -2.311 -1.293
40 H7 H H9 N N N 0 -0.099 -3.335 -1.188
41 H6 H H11 N N N 0 -2.321 0.037 -2.154
42 H5 H H12 N N N 0 -5.119 -0.95 0.933
43 H4 H H13 N N N 0 -5.68 1.422 1.191
44 H3 H H14 N N N 0 -2.867 2.412 -1.897



FHK : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6 C21 O C sing 1.35 N N
2 C21 O5 C O doub 1.22 N N
3 C21 C2 C C sing 1.47 N N
4 C1 C2 C C doub 1.4 N Y
5 C1 C6 C C sing 1.37 N Y
6 C2 C3 C C sing 1.4 N Y
7 O4 C13 O C doub 1.21 N N
8 C6 C5 C C doub 1.39 N Y
9 C3 C4 C C doub 1.37 N Y
10 C20 C19 C C doub 1.39 N Y
11 C20 C14 C C sing 1.39 N Y
12 C19 C18 C C sing 1.38 N Y
13 C13 C14 C C sing 1.48 N N
14 C13 N2 C N sing 1.35 N N
15 C14 C15 C C doub 1.41 N Y
16 C5 C4 C C sing 1.39 N Y
17 C5 N1 C N sing 1.39 N N
18 C11 C12 C C doub 1.38 N Y
19 C11 C10 C C sing 1.39 N Y
20 C12 C7 C C sing 1.38 N Y
21 O2 S1 O S doub 1.42 N N
22 N2 C10 N C sing 1.4 N N
23 N2 C16 N C sing 1.35 N N
24 C18 C17 C C doub 1.39 N Y
25 C10 C9 C C doub 1.39 N Y
26 N1 S1 N S sing 1.66 N N
27 C15 C17 C C sing 1.39 N Y
28 C15 C16 C C sing 1.48 N N
29 C7 S1 C S sing 1.76 N N
30 C7 C8 C C doub 1.38 N Y
31 S1 O1 S O doub 1.42 N N
32 C16 O3 C O doub 1.21 N N
33 C9 C8 C C sing 1.38 N Y
34 O6 H2 O H sing 0.97 N N
35 C20 H14 C H sing 1.08 N N
36 C19 H13 C H sing 1.08 N N
37 C18 H12 C H sing 1.08 N N
38 C17 H11 C H sing 1.08 N N
39 C12 H10 C H sing 1.08 N N
40 C11 H9 C H sing 1.08 N N
41 C9 H8 C H sing 1.08 N N
42 C8 H7 C H sing 1.08 N N
43 N1 H1 N H sing 0.97 N N
44 C6 H6 C H sing 1.08 N N
45 C4 H5 C H sing 1.08 N N
46 C3 H4 C H sing 1.08 N N
47 C1 H3 C H sing 1.08 N N



FHK : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
FHK 6gzv Open in New Window Bound ligand 1 1
FHK 6zcl Open in New Window Bound ligand 1 1
FHK 8ayz Open in New Window Bound ligand 1 1