Chemical Components in the PDB

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IDV : Summary

Code

IDV

One-letter code

X

Molecule name

N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.4 ~{N}-[6-[3-(dimethylsulfamoylamino)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide

Formula

C19 H21 N5 O3 S

Formal charge

0

Molecular weight

399.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)C3CC3)nn4
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4

IUPAC InChI

InChI=1S/C19H21N5O3S/c1-24(2)28(26,27)23-15-5-3-4-13(10-15)14-8-9-16-17(11-14)21-22-18(16)20-19(25)12-6-7-12/h3-5,8-12,23H,6-7H2,1-2H3,(H2,20,21,22,25)

IUPAC InChI key

GXQWWDBZTZLIAJ-UHFFFAOYSA-N
IDV

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-11

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned



IDV : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -3.11 -2.663 -0.104
2 C5 C C2 N Y N 0 -1.756 -2.394 -0.14
3 C6 C C3 N Y N 0 -1.281 -1.15 0.272
4 N1 N N1 N N N 0 -4.435 0.51 1.2
5 C7 C C4 N Y N 0 -2.176 -0.181 0.719
6 C8 C C5 N Y N 0 0.173 -0.859 0.235
7 N2 N N2 N N N 0 5.221 0.728 0.325
8 C9 C C6 N Y N 0 0.644 0.391 0.656
9 C10 C C7 N Y N 0 1.977 0.672 0.628
10 C11 C C8 N Y N 0 2.885 -0.292 0.177
11 C12 C C9 N Y N 0 4.34 -0.317 0.022
12 N3 N N3 N Y N 0 4.669 -1.49 -0.45
13 C13 C C10 N N N 0 6.546 0.569 0.133
14 C14 C C11 N N N 0 7.494 1.694 0.459
15 C15 C C12 N N N 0 8.986 1.452 0.219
16 N4 N N4 N Y N 0 3.524 -2.273 -0.628
17 O2 O O1 N N N 0 -6.455 -0.44 0.146
18 S S S1 N N N 0 -5.818 0.815 0.341
19 O1 O O2 N N N 0 -6.451 1.917 0.977
20 N N N5 N N N 0 -5.357 1.343 -1.16
21 C1 C C13 N N N 0 -5.275 0.397 -2.276
22 C C C14 N N N 0 -5.031 2.755 -1.371
23 C2 C C15 N Y N 0 -3.534 -0.459 0.752
24 O O O3 N N N 0 6.974 -0.479 -0.301
25 C3 C C16 N Y N 0 -3.999 -1.7 0.334
26 C18 C C17 N Y N 0 1.059 -1.829 -0.211
27 C17 C C18 N Y N 0 2.421 -1.552 -0.248
28 C16 C C19 N N N 0 8.203 2.381 -0.71
29 H1 H H1 N N N 0 -3.476 -3.628 -0.423
30 H2 H H2 N N N 0 -1.065 -3.148 -0.487
31 H3 H H3 N N N 0 -4.251 1.005 2.014
32 H4 H H4 N N N 0 -1.812 0.783 1.044
33 H5 H H5 N N N 0 4.878 1.566 0.672
34 H6 H H6 N N N 0 -0.054 1.137 1.005
35 H7 H H7 N N N 0 2.331 1.639 0.954
36 H13 H H13 N N N 0 3.512 -3.182 -0.967
37 H10 H H10 N N N 0 7.215 2.312 1.312
38 H11 H H11 N N N 0 9.688 1.911 0.915
39 H12 H H12 N N N 0 9.281 0.479 -0.173
40 H14 H H14 N N N 0 -6.236 0.354 -2.787
41 H15 H H15 N N N 0 -4.506 0.726 -2.975
42 H16 H H16 N N N 0 -5.021 -0.592 -1.895
43 H17 H H17 N N N 0 -5.232 3.315 -0.458
44 H18 H H18 N N N 0 -3.977 2.85 -1.63
45 H19 H H19 N N N 0 -5.642 3.152 -2.182
46 H20 H H20 N N N 0 -5.057 -1.914 0.356
47 H21 H H21 N N N 0 0.692 -2.794 -0.53
48 H22 H H22 N N N 0 7.983 2.02 -1.715
49 H23 H H23 N N N 0 8.39 3.451 -0.626



IDV : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C14 C C sing 1.53 N N
2 C16 C15 C C sing 1.53 N N
3 O2 S O S doub 1.42 N N
4 O1 S O S doub 1.42 N N
5 C14 C15 C C sing 1.53 N N
6 C14 C13 C C sing 1.51 N N
7 S N1 S N sing 1.66 N N
8 S N S N sing 1.66 N N
9 C13 N2 C N sing 1.35 N N
10 C13 O C O doub 1.21 N N
11 N1 C2 N C sing 1.4 N N
12 C10 C9 C C doub 1.36 N Y
13 C10 C11 C C sing 1.4 N Y
14 N2 C12 N C sing 1.4 N N
15 N C1 N C sing 1.47 N N
16 N C N C sing 1.46 N N
17 C9 C8 C C sing 1.4 N Y
18 C7 C2 C C doub 1.39 N Y
19 C7 C6 C C sing 1.39 N Y
20 C11 C12 C C sing 1.46 N Y
21 C11 C17 C C doub 1.41 N Y
22 C2 C3 C C sing 1.39 N Y
23 C12 N3 C N doub 1.31 N Y
24 C8 C6 C C sing 1.48 N N
25 C8 C18 C C doub 1.39 N Y
26 N3 N4 N N sing 1.4 N Y
27 C6 C5 C C doub 1.39 N Y
28 C17 C18 C C sing 1.39 N Y
29 C17 N4 C N sing 1.37 N Y
30 C3 C4 C C doub 1.38 N Y
31 C5 C4 C C sing 1.38 N Y
32 C4 H1 C H sing 1.08 N N
33 C5 H2 C H sing 1.08 N N
34 N1 H3 N H sing 0.97 N N
35 C7 H4 C H sing 1.08 N N
36 N2 H5 N H sing 0.97 N N
37 C9 H6 C H sing 1.08 N N
38 C10 H7 C H sing 1.08 N N
39 C14 H10 C H sing 1.09 N N
40 C15 H11 C H sing 1.09 N N
41 C15 H12 C H sing 1.09 N N
42 N4 H13 N H sing 0.97 N N
43 C1 H14 C H sing 1.09 N N
44 C1 H15 C H sing 1.09 N N
45 C1 H16 C H sing 1.09 N N
46 C H17 C H sing 1.09 N N
47 C H18 C H sing 1.09 N N
48 C H19 C H sing 1.09 N N
49 C3 H20 C H sing 1.08 N N
50 C18 H21 C H sing 1.08 N N
51 C16 H22 C H sing 1.09 N N
52 C16 H23 C H sing 1.09 N N



IDV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IDV 5i3o Open in New Window Bound ligand 2 1