Chemical Components in the PDB

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5O3 : Summary

Code

5O3

One-letter code

X

Molecule name

4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

Formula

C20 H17 Cl N4 O5 S

Formal charge

0

Molecular weight

460.891 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl
Canonical SMILES CACTVS 3.385 Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl

IUPAC InChI

InChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28)

IUPAC InChI key

DIJKNPFEDYLJPV-UHFFFAOYSA-N
5O3

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-29

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned



5O3 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -7.31 -0.991 -0.801
2 C2 C C2 N Y N 0 -7.555 -0.53 0.48
3 C3 C C3 N Y N 0 -6.549 0.087 1.202
4 C4 C C4 N Y N 0 -5.293 0.246 0.647
5 C5 C C5 N Y N 0 -5.038 -0.214 -0.636
6 C6 C C6 N N N 0 -2.694 0.139 -0.404
7 C7 C C7 N Y N 0 -0.356 0.487 -0.129
8 C8 C C8 N Y N 0 -0.253 -0.313 1.002
9 C9 C C9 N Y N 0 0.866 -0.228 1.806
10 C10 C C10 N Y N 0 1.883 0.654 1.488
11 C11 C C11 N Y N 0 1.783 1.452 0.363
12 C12 C C12 N Y N 0 4.742 0.651 -0.759
13 C13 C C13 N Y N 0 5.405 0.589 0.464
14 C14 C C14 N Y N 0 6.065 -0.555 0.83
15 C15 C C15 N Y N 0 6.072 -1.661 -0.025
16 C16 C C16 N N N 0 6.78 -2.893 0.366
17 C17 C C17 N Y N 0 5.405 -1.596 -1.253
18 C18 C C18 N Y N 0 4.747 -0.448 -1.614
19 C19 C C19 N Y N 0 0.669 1.367 -0.449
20 CL CL CL1 N N N 0 -9.13 -0.726 1.184
21 C C C20 N Y N 0 -6.051 -0.84 -1.362
22 N3 N N1 N N N 0 4.07 1.811 -1.126
23 N N N2 N N N 0 -5.799 -1.306 -2.658
24 O O O1 N N N 0 -2.815 0.074 0.804
25 N1 N N3 N N N 0 -3.764 -0.053 -1.2
26 S S S1 N N N 0 3.081 2.574 -0.038
27 O1 O O2 N N N 0 2.476 3.655 -0.734
28 O2 O O3 N N N 0 3.845 2.744 1.148
29 N2 N N4 N N N 0 -1.489 0.402 -0.947
30 O4 O O4 N N N 0 7.359 -2.949 1.433
31 O3 O O5 N N N 0 6.786 -3.958 -0.46
32 H1 H H1 N N N 0 -8.097 -1.472 -1.362
33 H2 H H2 N N N 0 -6.746 0.445 2.201
34 H3 H H3 N N N 0 -4.511 0.731 1.212
35 H4 H H4 N N N 0 -1.047 -1.002 1.251
36 H5 H H5 N N N 0 0.947 -0.85 2.685
37 H6 H H6 N N N 0 2.755 0.722 2.121
38 H7 H H7 N N N 0 5.399 1.444 1.124
39 H8 H H8 N N N 0 6.579 -0.602 1.779
40 H9 H H9 N N N 0 5.409 -2.448 -1.916
41 H10 H H10 N N N 0 4.232 -0.397 -2.562
42 H11 H H11 N N N 0 0.591 1.99 -1.327
43 H12 H H12 N N N 0 4.179 2.174 -2.019
44 H13 H H13 N N N 0 -4.92 -1.193 -3.051
45 H14 H H14 N N N 0 -6.505 -1.741 -3.162
46 H15 H H15 N N N 0 -3.654 -0.079 -2.163
47 H16 H H16 N N N 0 -1.406 0.533 -1.904
48 H17 H H17 N N N 0 7.263 -4.744 -0.16



5O3 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C14 C C doub 1.37 N Y
2 C13 C12 C C sing 1.39 N Y
3 C14 C15 C C sing 1.4 N Y
4 N3 C12 N C sing 1.39 N N
5 N3 S N S sing 1.66 N N
6 C12 C18 C C doub 1.39 N Y
7 O4 C16 O C doub 1.22 N N
8 O2 S O S doub 1.42 N N
9 C15 C16 C C sing 1.47 N N
10 C15 C17 C C doub 1.4 N Y
11 S O1 S O doub 1.42 N N
12 S C11 S C sing 1.76 N N
13 C16 O3 C O sing 1.35 N N
14 C18 C17 C C sing 1.37 N Y
15 C10 C11 C C doub 1.38 N Y
16 C10 C9 C C sing 1.38 N Y
17 C11 C19 C C sing 1.38 N Y
18 C9 C8 C C doub 1.38 N Y
19 C19 C7 C C doub 1.39 N Y
20 C8 C7 C C sing 1.39 N Y
21 C7 N2 C N sing 1.4 N N
22 O C6 O C doub 1.22 N N
23 N2 C6 N C sing 1.35 N N
24 C6 N1 C N sing 1.35 N N
25 N1 C5 N C sing 1.4 N N
26 C4 C5 C C doub 1.39 N Y
27 C4 C3 C C sing 1.38 N Y
28 C5 C C C sing 1.39 N Y
29 C3 C2 C C doub 1.38 N Y
30 C N C N sing 1.4 N N
31 C C1 C C doub 1.39 N Y
32 C2 C1 C C sing 1.38 N Y
33 C2 CL C CL sing 1.74 N N
34 C1 H1 C H sing 1.08 N N
35 C3 H2 C H sing 1.08 N N
36 C4 H3 C H sing 1.08 N N
37 C8 H4 C H sing 1.08 N N
38 C9 H5 C H sing 1.08 N N
39 C10 H6 C H sing 1.08 N N
40 C13 H7 C H sing 1.08 N N
41 C14 H8 C H sing 1.08 N N
42 C17 H9 C H sing 1.08 N N
43 C18 H10 C H sing 1.08 N N
44 C19 H11 C H sing 1.08 N N
45 N3 H12 N H sing 0.97 N N
46 N H13 N H sing 0.97 N N
47 N H14 N H sing 0.97 N N
48 N1 H15 N H sing 0.97 N N
49 N2 H16 N H sing 0.97 N N
50 O3 H17 O H sing 0.97 N N



5O3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5O3 5ehi Open in New Window Bound ligand 1 1