Chemical Components in the PDB

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919 : Summary

Code

919

One-letter code

X

Molecule name

4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

Synonyms

DCC-2036

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
OpenEye OEToolkits 1.7.0 4-[4-[(5-tert-butyl-2-quinolin-6-yl-pyrazol-3-yl)carbamoylamino]-3-fluoro-phenoxy]-N-methyl-pyridine-2-carboxamide

Formula

C30 H28 F N7 O3

Formal charge

0

Molecular weight

553.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5
SMILES CACTVS 3.370 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
Canonical SMILES CACTVS 3.370 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC

IUPAC InChI

InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)

IUPAC InChI key

WVXNSAVVKYZVOE-UHFFFAOYSA-N
919

wwPDB Information

Atom count

69 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



919 : Atoms of Molecule

Total Number of Atoms: 69
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 4.737 -0.152 0.372
2 C2 C C2 N Y N 0 4.213 -1.284 1.006
3 C3 C C3 N Y N 0 5.006 -2.344 1.315
4 C4 C C4 N Y N 0 6.375 -2.313 0.997
5 C5 C C5 N Y N 0 6.912 -1.169 0.354
6 C6 C C6 N Y N 0 6.074 -0.088 0.046
7 C9 C C9 N Y N 0 8.45 -3.324 1.001
8 N10 N N10 N Y N 0 7.173 -3.344 1.293
9 C13 C C13 N Y N 0 8.284 -1.145 0.038
10 C14 C C14 N Y N 0 9.041 -2.232 0.369
11 C22 C C22 N Y N 0 -8.578 -0.044 -0.611
12 N23 N N23 N Y N 0 -8.121 0.225 0.594
13 C24 C C24 N Y N 0 -6.841 0.064 0.909
14 C25 C C25 N Y N 0 -5.932 -0.401 -0.036
15 C26 C C26 N Y N 0 -6.385 -0.695 -1.32
16 C27 C C27 N Y N 0 -7.735 -0.51 -1.604
17 C34 C C34 N Y N 0 -1.986 -0.333 -2.156
18 C35 C C35 N Y N 0 -3.33 -0.269 -2.469
19 C36 C C36 N Y N 0 -4.208 -1.216 -1.962
20 C37 C C37 N Y N 0 -3.737 -2.23 -1.14
21 C38 C C38 N Y N 0 -2.392 -2.296 -0.826
22 C39 C C39 N Y N 0 -1.513 -1.346 -1.334
23 C46 C C46 N Y N 0 3.193 2.982 -0.262
24 C47 C C47 N Y N 0 2.139 2.103 -0.528
25 C48 C C48 N Y N 0 2.591 0.835 -0.324
26 N49 N N49 N Y N 0 3.893 0.923 0.061
27 N50 N N50 N Y N 0 4.24 2.28 0.09
28 N56 N N56 N N N 0 1.853 -0.338 -0.479
29 C58 C C58 N N N 0 0.564 -0.278 -0.867
30 N60 N N60 N N N 0 -0.148 -1.412 -1.017
31 O63 O O63 N N N 0 0.044 0.8 -1.082
32 O65 O O65 N N N 0 -5.53 -1.151 -2.271
33 F68 F F68 N N N 0 -1.933 -3.282 -0.025
34 C70 C C70 N N N 0 -6.377 0.382 2.28
35 O72 O O72 N N N 0 -5.207 0.236 2.574
36 N74 N N74 N N N 0 -7.252 0.833 3.2
37 C76 C C76 N N N 0 -6.793 1.148 4.555
38 C79 C C79 N N N 0 3.135 4.484 -0.368
39 C81 C C81 N N N 0 2.356 5.049 0.822
40 C83 C C83 N N N 0 4.556 5.051 -0.362
41 C85 C C85 N N N 0 2.434 4.877 -1.67
42 H2 H H2 N N N 0 3.162 -1.316 1.254
43 H3 H H3 N N N 0 4.585 -3.209 1.805
44 H6 H H6 N N N 0 6.473 0.789 -0.443
45 H9 H H9 N N N 0 9.061 -4.177 1.256
46 H13 H H13 N N N 0 8.726 -0.289 -0.451
47 H14 H H14 N N N 0 10.097 -2.245 0.141
48 H22 H H22 N N N 0 -9.627 0.096 -0.826
49 H25 H H25 N N N 0 -4.892 -0.531 0.222
50 H27 H H27 N N N 0 -8.12 -0.729 -2.589
51 H34 H H34 N N N 0 -1.303 0.402 -2.555
52 H35 H H35 N N N 0 -3.698 0.52 -3.109
53 H37 H H37 N N N 0 -4.421 -2.967 -0.746
54 H47 H H47 N N N 0 1.144 2.38 -0.841
55 HN56 H HN56 N N N 0 2.268 -1.198 -0.307
56 HN60 H HN60 N N N 0 0.282 -2.274 -0.905
57 HN74 H HN74 N N N 0 -8.186 0.949 2.965
58 H76 H H76 N N N 0 -6.033 1.928 4.509
59 H76A H H76A N N N 0 -7.635 1.496 5.152
60 H76B H H76B N N N 0 -6.368 0.254 5.011
61 H81 H H81 N N N 0 2.856 4.769 1.749
62 H81A H H81A N N N 0 2.314 6.136 0.745
63 H81B H H81B N N N 0 1.344 4.645 0.818
64 H83 H H83 N N N 0 5.111 4.648 -1.21
65 H83A H H83A N N N 0 4.515 6.137 -0.439
66 H83B H H83B N N N 0 5.056 4.771 0.565
67 H85 H H85 N N N 0 1.422 4.473 -1.673
68 H85A H H85A N N N 0 2.392 5.963 -1.746
69 H85B H H85B N N N 0 2.989 4.474 -2.517



919 : Chemical Bonds

Total Number of Bonds: 73
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 C6 C C sing 1.38 N Y
3 C1 N49 C N sing 1.4 N Y
4 C2 C3 C C sing 1.36 N Y
5 C3 C4 C C doub 1.41 N Y
6 C4 C5 C C sing 1.42 N Y
7 C4 N10 C N sing 1.34 N Y
8 C5 C6 C C doub 1.4 N Y
9 C5 C13 C C sing 1.41 N Y
10 C9 N10 C N doub 1.31 N Y
11 C9 C14 C C sing 1.39 N Y
12 C13 C14 C C doub 1.37 N Y
13 C22 N23 C N doub 1.32 N Y
14 C22 C27 C C sing 1.38 N Y
15 N23 C24 N C sing 1.33 N Y
16 C24 C25 C C doub 1.39 N Y
17 C24 C70 C C sing 1.48 N N
18 C25 C26 C C sing 1.39 N Y
19 C26 C27 C C doub 1.39 N Y
20 C26 O65 C O sing 1.36 N N
21 C34 C35 C C doub 1.38 N Y
22 C34 C39 C C sing 1.39 N Y
23 C35 C36 C C sing 1.39 N Y
24 C36 C37 C C doub 1.39 N Y
25 C36 O65 C O sing 1.36 N N
26 C37 C38 C C sing 1.38 N Y
27 C38 C39 C C doub 1.39 N Y
28 C38 F68 C F sing 1.35 N N
29 C39 N60 C N sing 1.4 N N
30 C46 C47 C C sing 1.4 N Y
31 C46 N50 C N doub 1.31 N Y
32 C46 C79 C C sing 1.51 N N
33 C47 C48 C C doub 1.36 N Y
34 C48 N49 C N sing 1.36 N Y
35 C48 N56 C N sing 1.39 N N
36 N49 N50 N N sing 1.4 N Y
37 N56 C58 N C sing 1.35 N N
38 C58 N60 C N sing 1.35 N N
39 C58 O63 C O doub 1.22 N N
40 C70 O72 C O doub 1.22 N N
41 C70 N74 C N sing 1.35 N N
42 N74 C76 N C sing 1.46 N N
43 C79 C81 C C sing 1.53 N N
44 C79 C83 C C sing 1.53 N N
45 C79 C85 C C sing 1.53 N N
46 C2 H2 C H sing 1.08 N N
47 C3 H3 C H sing 1.08 N N
48 C6 H6 C H sing 1.08 N N
49 C9 H9 C H sing 1.08 N N
50 C13 H13 C H sing 1.08 N N
51 C14 H14 C H sing 1.08 N N
52 C22 H22 C H sing 1.08 N N
53 C25 H25 C H sing 1.08 N N
54 C27 H27 C H sing 1.08 N N
55 C34 H34 C H sing 1.08 N N
56 C35 H35 C H sing 1.08 N N
57 C37 H37 C H sing 1.08 N N
58 C47 H47 C H sing 1.08 N N
59 N56 HN56 N H sing 0.97 N N
60 N60 HN60 N H sing 0.97 N N
61 N74 HN74 N H sing 0.97 N N
62 C76 H76 C H sing 1.09 N N
63 C76 H76A C H sing 1.09 N N
64 C76 H76B C H sing 1.09 N N
65 C81 H81 C H sing 1.09 N N
66 C81 H81A C H sing 1.09 N N
67 C81 H81B C H sing 1.09 N N
68 C83 H83 C H sing 1.09 N N
69 C83 H83A C H sing 1.09 N N
70 C83 H83B C H sing 1.09 N N
71 C85 H85 C H sing 1.09 N N
72 C85 H85A C H sing 1.09 N N
73 C85 H85B C H sing 1.09 N N



919 : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
919 3qri Open in New Window Bound ligand 2 1
919 3qrj Open in New Window Bound ligand 2 1
919 5g6v Open in New Window Bound ligand 2 1
919 6cnh Open in New Window Bound ligand 1 1
919 6mwe Open in New Window Bound ligand 2 1