Chemical Components in the PDB

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JK2 : Summary

Code

JK2

One-letter code

X

Molecule name

3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
OpenEye OEToolkits 1.5.0 3-[5-[(2-fluorophenyl)amino]indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

Formula

C29 H25 F N4 O4

Formal charge

0

Molecular weight

512.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5
SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F
Canonical SMILES CACTVS 3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F

IUPAC InChI

InChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)

IUPAC InChI key

GYQLVKWGHKBDMP-UHFFFAOYSA-N
JK2

wwPDB Information

Atom count

63 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



JK2 : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C12 N Y N 0 3.663 1.69 0.199
2 C13 C C13 N Y N 0 3.244 -1.61 1.625
3 C14 C C14 N Y N 0 -6.187 1.171 -0.774
4 C16 C C16 N Y N 0 -0.458 0.247 0.8
5 C18 C C18 N N N 0 -2.916 0.352 0.417
6 C26 C C26 N Y N 0 5.874 0.756 0.169
7 C27 C C27 N Y N 0 -5.253 0.479 -0.014
8 C31 C C31 N Y N 0 7.938 -0.185 -0.683
9 C35 C C35 N Y N 0 4.053 -0.546 1.039
10 C36 C C36 N Y N 0 3.173 0.519 0.768
11 F38 F F38 N N N 0 9.978 1.013 -0.471
12 C28 C C28 N Y N 0 9.318 -0.107 -0.839
13 C07 C C07 N Y N 0 10.012 -1.178 -1.371
14 C04 C C04 N Y N 0 9.336 -2.324 -1.747
15 C10 C C10 N Y N 0 7.264 -1.339 -1.062
16 C05 C C05 N Y N 0 7.964 -2.404 -1.593
17 N21 N N21 N N N 0 7.231 0.893 -0.141
18 C11 C C11 N Y N 0 4.992 1.804 -0.095
19 C17 C C17 N Y N 0 5.412 -0.418 0.733
20 N37 N N37 N Y N 0 1.923 0.109 1.168
21 N19 N N19 N Y N 0 2.012 -1.189 1.682
22 C30 C C30 N Y N 0 0.75 0.868 1.077
23 C09 C C09 N Y N 0 0.797 2.245 1.262
24 C06 C C06 N Y N 0 -0.358 2.999 1.173
25 C29 C C29 N Y N 0 -1.624 1.007 0.71
26 C08 C C08 N Y N 0 -1.566 2.389 0.899
27 O22 O O22 N N N 0 -2.964 -0.851 0.253
28 N20 N N20 N N N 0 -4.041 1.09 0.33
29 C15 C C15 N Y N 0 -5.521 -0.817 0.406
30 C33 C C33 N Y N 0 -6.721 -1.421 0.066
31 O24 O O24 N N N 0 -6.983 -2.691 0.477
32 C02 C C02 N N N 0 -5.977 -3.341 1.257
33 C34 C C34 N Y N 0 -7.656 -0.73 -0.696
34 O25 O O25 N N N 0 -8.835 -1.324 -1.03
35 C03 C C03 N N N 0 -9.927 -1.152 -0.125
36 C32 C C32 N Y N 0 -7.387 0.567 -1.115
37 O23 O O23 N N N 0 -8.302 1.245 -1.859
38 C01 C C01 N N N 0 -7.959 2.575 -2.255
39 H12 H H12 N N N 0 2.991 2.508 -0.015
40 H13 H H13 N N N 0 3.602 -2.575 1.952
41 H14 H H14 N N N 0 -5.98 2.181 -1.096
42 H16 H H16 N N N 0 -0.496 -0.822 0.651
43 H07 H H07 N N N 0 11.084 -1.119 -1.493
44 H04 H H04 N N N 0 9.881 -3.159 -2.163
45 H10 H H10 N N N 0 6.192 -1.402 -0.943
46 H05 H H05 N N N 0 7.44 -3.301 -1.889
47 HN21 H HN21 N N N 0 7.683 1.736 0.021
48 H11 H H11 N N N 0 5.364 2.717 -0.537
49 H17 H H17 N N N 0 6.096 -1.229 0.937
50 H09 H H09 N N N 0 1.739 2.727 1.477
51 H06 H H06 N N N 0 -0.315 4.068 1.318
52 H08 H H08 N N N 0 -2.466 2.982 0.83
53 HN20 H HN20 N N N 0 -4.011 2.043 0.506
54 H15 H H15 N N N 0 -4.794 -1.354 0.998
55 H02 H H02 N N N 0 -5.797 -2.77 2.167
56 H02A H H02A N N N 0 -6.312 -4.345 1.518
57 H02B H H02B N N N 0 -5.055 -3.405 0.679
58 H03 H H03 N N N 0 -9.659 -1.561 0.849
59 H03A H H03A N N N 0 -10.152 -0.09 -0.024
60 H03B H H03B N N N 0 -10.803 -1.674 -0.51
61 H01 H H01 N N N 0 -8.773 3.0 -2.842
62 H01A H H01A N N N 0 -7.793 3.186 -1.368
63 H01B H H01B N N N 0 -7.051 2.552 -2.856



JK2 : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C36 C C doub 1.39 N Y
2 C12 C11 C C sing 1.37 N Y
3 C13 C35 C C sing 1.46 N Y
4 C13 N19 C N doub 1.3 N Y
5 C14 C27 C C doub 1.39 N Y
6 C14 C32 C C sing 1.39 N Y
7 C16 C30 C C doub 1.39 N Y
8 C16 C29 C C sing 1.39 N Y
9 C18 C29 C C sing 1.48 N N
10 C18 O22 C O doub 1.22 N N
11 C18 N20 C N sing 1.35 N N
12 C26 N21 C N sing 1.4 N N
13 C26 C11 C C doub 1.39 N Y
14 C26 C17 C C sing 1.38 N Y
15 C27 N20 C N sing 1.4 N N
16 C27 C15 C C sing 1.39 N Y
17 C31 C28 C C doub 1.39 N Y
18 C31 C10 C C sing 1.39 N Y
19 C31 N21 C N sing 1.4 N N
20 C35 C36 C C sing 1.41 N Y
21 C35 C17 C C doub 1.4 N Y
22 C36 N37 C N sing 1.37 N Y
23 F38 C28 F C sing 1.35 N N
24 C28 C07 C C sing 1.38 N Y
25 C07 C04 C C doub 1.38 N Y
26 C04 C05 C C sing 1.38 N Y
27 C10 C05 C C doub 1.38 N Y
28 N37 N19 N N sing 1.4 N Y
29 N37 C30 N C sing 1.4 N Y
30 C30 C09 C C sing 1.39 N Y
31 C09 C06 C C doub 1.38 N Y
32 C06 C08 C C sing 1.38 N Y
33 C29 C08 C C doub 1.4 N Y
34 C15 C33 C C doub 1.39 N Y
35 C33 O24 C O sing 1.36 N N
36 C33 C34 C C sing 1.39 N Y
37 O24 C02 O C sing 1.43 N N
38 C34 O25 C O sing 1.36 N N
39 C34 C32 C C doub 1.39 N Y
40 O25 C03 O C sing 1.43 N N
41 C32 O23 C O sing 1.36 N N
42 O23 C01 O C sing 1.43 N N
43 C12 H12 C H sing 1.08 N N
44 C13 H13 C H sing 1.08 N N
45 C14 H14 C H sing 1.08 N N
46 C16 H16 C H sing 1.08 N N
47 C07 H07 C H sing 1.08 N N
48 C04 H04 C H sing 1.08 N N
49 C10 H10 C H sing 1.08 N N
50 C05 H05 C H sing 1.08 N N
51 N21 HN21 N H sing 0.97 N N
52 C11 H11 C H sing 1.08 N N
53 C17 H17 C H sing 1.08 N N
54 C09 H09 C H sing 1.08 N N
55 C06 H06 C H sing 1.08 N N
56 C08 H08 C H sing 1.08 N N
57 N20 HN20 N H sing 0.97 N N
58 C15 H15 C H sing 1.08 N N
59 C02 H02 C H sing 1.09 N N
60 C02 H02A C H sing 1.09 N N
61 C02 H02B C H sing 1.09 N N
62 C03 H03 C H sing 1.09 N N
63 C03 H03A C H sing 1.09 N N
64 C03 H03B C H sing 1.09 N N
65 C01 H01 C H sing 1.09 N N
66 C01 H01A C H sing 1.09 N N
67 C01 H01B C H sing 1.09 N N



JK2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JK2 3fi3 Open in New Window Bound ligand 1 1