Chemical Components in the PDB

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0MY : Summary

Code

0MY

One-letter code

X

Molecule name

N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-(3-azanyl-1H-indazol-5-yl)phenyl]-3-chloranyl-benzenesulfonamide

Formula

C19 H15 Cl N4 O2 S

Formal charge

0

Molecular weight

398.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)S(=O)(=O)Nc4ccc(c2cc3c(cc2)nnc3N)cc4
SMILES CACTVS 3.370 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N
Canonical SMILES CACTVS 3.370 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N

IUPAC InChI

InChI=1S/C19H15ClN4O2S/c20-14-2-1-3-16(11-14)27(25,26)24-15-7-4-12(5-8-15)13-6-9-18-17(10-13)19(21)23-22-18/h1-11,24H,(H3,21,22,23)

IUPAC InChI key

AZLVHYHHBLHABI-UHFFFAOYSA-N
0MY

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-09

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned



0MY : Atoms of Molecule

Total Number of Atoms: 42
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 -2.751 0.219 0.711
2 C10 C C10 N Y N 0 0.817 0.909 1.672
3 C11 C C11 N Y N 0 1.205 1.785 0.665
4 C12 C C12 N Y N 0 0.3 2.155 -0.324
5 C13 C C13 N Y N 0 -0.982 1.65 -0.31
6 C14 C C14 N Y N 0 3.878 0.022 -0.057
7 C15 C C15 N Y N 0 4.799 -0.331 0.911
8 C16 C C16 N Y N 0 5.008 -1.663 1.215
9 C17 C C17 N Y N 0 3.173 -0.958 -0.73
10 C18 C C18 N Y N 0 3.385 -2.292 -0.43
11 C19 C C19 N Y N 0 4.302 -2.644 0.543
12 C2 C C2 N Y N 0 -3.138 -0.669 1.723
13 C3 C C3 N Y N 0 -4.403 -1.176 1.756
14 C4 C C4 N Y N 0 -3.65 0.584 -0.278
15 C5 C C5 N Y N 0 -6.121 0.227 -1.112
16 C6 C C6 N Y N 0 -4.946 0.064 -0.254
17 C7 C C7 N Y N 0 -5.325 -0.823 0.772
18 C8 C C8 N Y N 0 -1.371 0.766 0.695
19 C9 C C9 N Y N 0 -0.464 0.4 1.689
20 CL1 CL CL1 N N N 0 2.499 -3.523 -1.276
21 H10 H H10 N N N 0 1.52 0.627 2.441
22 H12 H H12 N N N 0 0.602 2.839 -1.103
23 H13 H H13 N N N 0 -1.685 1.937 -1.078
24 H15 H H15 N N N 0 5.354 0.435 1.434
25 H16 H H16 N N N 0 5.724 -1.938 1.975
26 H17 H H17 N N N 0 2.456 -0.682 -1.49
27 H19 H H19 N N N 0 4.468 -3.685 0.777
28 H2 H H2 N N N 0 -2.429 -0.951 2.487
29 H3 H H3 N N N 0 -4.69 -1.856 2.544
30 H4 H H4 N N N 0 -3.352 1.266 -1.061
31 H9 H H9 N N N 0 -0.765 -0.281 2.471
32 HN1 H HN1 N N N 0 -7.164 -1.762 1.085
33 HN3 H HN3 N N N 0 -5.43 1.532 -2.55
34 HN3A H HN3A N N N 0 -7.03 1.065 -2.762
35 HN4 H HN4 N N N 0 2.757 2.994 1.276
36 N1 N N1 N Y N 0 -6.633 -1.162 0.538
37 N2 N N2 N Y N 0 -7.081 -0.505 -0.612
38 N3 N N3 N N N 0 -6.202 1.022 -2.258
39 N4 N N4 N N N 0 2.503 2.299 0.649
40 O1 O O1 N N N 0 2.974 1.751 -1.71
41 O2 O O2 N N N 0 4.831 2.392 -0.165
42 S1 S S1 N N N 0 3.609 1.721 -0.439



0MY : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 S1 O S doub 1.42 N N
2 S1 O1 S O doub 1.42 N N
3 S1 C14 S C sing 1.76 N N
4 S1 N4 S N sing 1.66 N N
5 C14 C17 C C doub 1.38 N Y
6 C14 C15 C C sing 1.38 N Y
7 C17 C18 C C sing 1.38 N Y
8 C18 CL1 C CL sing 1.74 N N
9 C18 C19 C C doub 1.38 N Y
10 C19 C16 C C sing 1.38 N Y
11 C16 C15 C C doub 1.38 N Y
12 N4 C11 N C sing 1.4 N N
13 C11 C10 C C doub 1.39 N Y
14 C11 C12 C C sing 1.39 N Y
15 C10 C9 C C sing 1.38 N Y
16 C9 C8 C C doub 1.39 N Y
17 C12 C13 C C doub 1.38 N Y
18 C13 C8 C C sing 1.39 N Y
19 C8 C1 C C sing 1.48 N N
20 C1 C4 C C doub 1.39 N Y
21 C1 C2 C C sing 1.4 N Y
22 C4 C6 C C sing 1.4 N Y
23 C6 C5 C C sing 1.46 N Y
24 C6 C7 C C doub 1.41 N Y
25 C5 N3 C N sing 1.4 N N
26 C5 N2 C N doub 1.31 N Y
27 N2 N1 N N sing 1.4 N Y
28 C7 N1 C N sing 1.37 N Y
29 C7 C3 C C sing 1.39 N Y
30 C3 C2 C C doub 1.36 N Y
31 C17 H17 C H sing 1.08 N N
32 C19 H19 C H sing 1.08 N N
33 C16 H16 C H sing 1.08 N N
34 C15 H15 C H sing 1.08 N N
35 N4 HN4 N H sing 0.97 N N
36 C10 H10 C H sing 1.08 N N
37 C9 H9 C H sing 1.08 N N
38 C12 H12 C H sing 1.08 N N
39 C13 H13 C H sing 1.08 N N
40 C4 H4 C H sing 1.08 N N
41 N3 HN3 N H sing 0.97 N N
42 N3 HN3A N H sing 0.97 N N
43 N1 HN1 N H sing 0.97 N N
44 C3 H3 C H sing 1.08 N N
45 C2 H2 C H sing 1.08 N N



0MY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0MY 4e20 Open in New Window Bound ligand 1 1