Chemical Components in the PDB

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0MX : Summary

Code

0MX

One-letter code

X

Molecule name

N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-1H-indazol-3-yl]furan-2-carboxamide

Formula

C24 H17 Cl N4 O4 S

Formal charge

0

Molecular weight

492.934 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3nnc4ccc(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)c5occc5
SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5
Canonical SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5

IUPAC InChI

InChI=1S/C24H17ClN4O4S/c25-17-3-1-4-19(14-17)34(31,32)29-18-9-6-15(7-10-18)16-8-11-21-20(13-16)23(28-27-21)26-24(30)22-5-2-12-33-22/h1-14,29H,(H2,26,27,28,30)

IUPAC InChI key

LBIIPAPYSBCHHH-UHFFFAOYSA-N
0MX

wwPDB Information

Atom count

51 (34 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



0MX : Atoms of Molecule

Total Number of Atoms: 51
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 1.061 -2.047 -0.645
2 C10 C C10 N Y N 0 -2.543 -1.749 -1.67
3 C11 C C11 N Y N 0 -2.662 -0.375 -1.85
4 C12 C C12 N Y N 0 -1.566 0.453 -1.636
5 C13 C C13 N Y N 0 -0.36 -0.086 -1.24
6 C14 C C14 N Y N 0 -4.743 1.099 0.2
7 C15 C C15 N Y N 0 -3.775 1.373 1.148
8 C16 C C16 N Y N 0 -3.99 1.039 2.472
9 C17 C C17 N Y N 0 -5.172 0.43 2.849
10 C18 C C18 N Y N 0 -6.141 0.156 1.9
11 C19 C C19 N Y N 0 -5.928 0.496 0.576
12 C2 C C2 N Y N 0 1.179 -3.43 -0.464
13 C20 C C20 N N N 0 6.313 0.499 0.504
14 C21 C C21 N Y N 0 6.689 1.916 0.454
15 C22 C C22 N Y N 0 6.562 4.089 0.185
16 C23 C C23 N Y N 0 7.832 3.818 0.559
17 C24 C C24 N Y N 0 7.924 2.428 0.734
18 C3 C C3 N Y N 0 2.365 -3.983 -0.083
19 C4 C C4 N Y N 0 2.155 -1.22 -0.437
20 C5 C C5 N Y N 0 3.373 -1.78 -0.047
21 C6 C C6 N Y N 0 3.479 -3.173 0.131
22 C7 C C7 N Y N 0 4.695 -1.225 0.251
23 C8 C C8 N Y N 0 -0.237 -1.464 -1.065
24 C9 C C9 N Y N 0 -1.338 -2.292 -1.28
25 CL1 CL CL1 N N N 0 -7.627 -0.609 2.372
26 H10 H H10 N N N 0 -3.396 -2.39 -1.837
27 H12 H H12 N N N 0 -1.66 1.519 -1.777
28 H13 H H13 N N N 0 0.49 0.558 -1.069
29 H15 H H15 N N N 0 -2.851 1.848 0.854
30 H16 H H16 N N N 0 -3.233 1.253 3.213
31 H17 H H17 N N N 0 -5.339 0.169 3.883
32 H19 H H19 N N N 0 -6.686 0.286 -0.164
33 H2 H H2 N N N 0 0.321 -4.065 -0.628
34 H22 H H22 N N N 0 6.166 5.071 -0.029
35 H23 H H23 N N N 0 8.627 4.536 0.698
36 H24 H H24 N N N 0 8.8 1.872 1.032
37 H3 H H3 N N N 0 2.443 -5.052 0.052
38 H4 H H4 N N N 0 2.065 -0.153 -0.576
39 H9 H H9 N N N 0 -1.246 -3.359 -1.141
40 HN1 H HN1 N N N 0 5.14 -4.303 0.702
41 HN3 H HN3 N N N 0 4.396 0.793 -0.047
42 HN4 H HN4 N N N 0 -4.389 -0.237 -2.964
43 N1 N N1 N Y N 0 4.773 -3.426 0.509
44 N2 N N2 N Y N 0 5.479 -2.221 0.571
45 N3 N N3 N N N 0 5.054 0.125 0.203
46 N4 N N4 N N N 0 -3.883 0.173 -2.245
47 O1 O O1 N N N 0 -3.413 2.477 -1.495
48 O2 O O2 N N N 0 -5.748 1.778 -2.051
49 O3 O O3 N N N 0 7.138 -0.339 0.818
50 O4 O O4 N Y N 0 5.877 2.94 0.123
51 S1 S S1 N N N 0 -4.468 1.525 -1.488



0MX : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.4 N Y
2 C1 C4 C C sing 1.39 N Y
3 C1 C8 C C sing 1.48 N N
4 N1 N2 N N sing 1.4 N Y
5 N1 C6 N C sing 1.37 N Y
6 O1 S1 O S doub 1.42 N N
7 S1 O2 S O doub 1.42 N N
8 S1 N4 S N sing 1.66 N N
9 S1 C14 S C sing 1.76 N N
10 CL1 C18 CL C sing 1.74 N N
11 C2 C3 C C sing 1.36 N Y
12 N2 C7 N C doub 1.31 N Y
13 C3 C6 C C doub 1.39 N Y
14 N3 C7 N C sing 1.4 N N
15 N3 C20 N C sing 1.35 N N
16 O3 C20 O C doub 1.22 N N
17 C4 C5 C C doub 1.4 N Y
18 N4 C11 N C sing 1.4 N N
19 O4 C21 O C sing 1.35 N Y
20 O4 C22 O C sing 1.34 N Y
21 C5 C6 C C sing 1.41 N Y
22 C5 C7 C C sing 1.46 N Y
23 C8 C9 C C doub 1.39 N Y
24 C8 C13 C C sing 1.39 N Y
25 C9 C10 C C sing 1.38 N Y
26 C10 C11 C C doub 1.39 N Y
27 C11 C12 C C sing 1.39 N Y
28 C12 C13 C C doub 1.38 N Y
29 C14 C15 C C doub 1.38 N Y
30 C14 C19 C C sing 1.38 N Y
31 C15 C16 C C sing 1.38 N Y
32 C16 C17 C C doub 1.38 N Y
33 C17 C18 C C sing 1.38 N Y
34 C18 C19 C C doub 1.38 N Y
35 C20 C21 C C sing 1.47 N N
36 C21 C24 C C doub 1.37 N Y
37 C22 C23 C C doub 1.35 N Y
38 C23 C24 C C sing 1.4 N Y
39 N1 HN1 N H sing 0.97 N N
40 C2 H2 C H sing 1.08 N N
41 C3 H3 C H sing 1.08 N N
42 N3 HN3 N H sing 0.97 N N
43 C4 H4 C H sing 1.08 N N
44 N4 HN4 N H sing 0.97 N N
45 C9 H9 C H sing 1.08 N N
46 C10 H10 C H sing 1.08 N N
47 C12 H12 C H sing 1.08 N N
48 C13 H13 C H sing 1.08 N N
49 C15 H15 C H sing 1.08 N N
50 C16 H16 C H sing 1.08 N N
51 C17 H17 C H sing 1.08 N N
52 C19 H19 C H sing 1.08 N N
53 C22 H22 C H sing 1.08 N N
54 C23 H23 C H sing 1.08 N N
55 C24 H24 C H sing 1.08 N N



0MX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0MX 4e1z Open in New Window Bound ligand 1 1