Chemical Components in the PDB

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70K : Summary

Code

70K

One-letter code

X

Molecule name

6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide

Formula

C25 H29 N5 O4

Formal charge

0

Molecular weight

463.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5
Canonical SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5

IUPAC InChI

InChI=1S/C25H29N5O4/c1-28(17-5-7-18(8-6-17)29-11-13-34-14-12-29)24(32)20-15-19-21(16-22(20)31)26-27-23(19)25(33)30-9-3-2-4-10-30/h5-8,15-16,31H,2-4,9-14H2,1H3,(H,26,27)

IUPAC InChI key

XZAKFVDWQZYSCF-UHFFFAOYSA-N
70K

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-08

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned



70K : 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 C1 C C1 N N N 0 0.235 1.755 -0.163
2 C7 C C2 N Y N 0 -1.763 3.223 -0.429
3 C9 C C3 N Y N 0 -3.986 2.422 -0.024
4 C10 C C4 N Y N 0 -3.43 1.1 0.305
5 C11 C C5 N Y N 0 -4.552 0.317 0.615
6 C14 C C6 N N N 0 -4.557 -1.094 1.015
7 C16 C C7 N Y N 0 2.186 0.557 0.49
8 C19 C C8 N Y N 0 4.309 1.045 -0.512
9 C20 C C9 N Y N 0 4.123 -0.706 1.127
10 C21 C C10 N Y N 0 2.959 1.304 -0.389
11 C22 C C11 N N N 0 0.01 0.065 1.578
12 N23 N N1 N N N 0 6.263 -0.226 0.117
13 C24 C C12 N N N 0 6.617 -0.522 -1.278
14 C27 C C13 N N N 0 8.182 -1.541 0.878
15 C31 C C14 N N N 0 -4.065 -1.708 -1.304
16 C32 C C15 N N N 0 -4.995 -2.571 -2.161
17 C33 C C16 N N N 0 -4.762 -4.047 -1.833
18 C34 C C17 N N N 0 -5.089 -4.301 -0.36
19 N2 N N2 N N N 0 0.814 0.816 0.611
20 O3 O O1 N N N 0 0.916 2.431 -0.91
21 C4 C C18 N Y N 0 -1.225 1.958 -0.109
22 C5 C C19 N Y N 0 -2.047 0.904 0.254
23 C6 C C20 N Y N 0 -3.103 3.458 -0.387
24 O8 O O2 N N N 0 -0.924 4.231 -0.78
25 N12 N N3 N Y N 0 -5.633 1.128 0.474
26 N13 N N4 N Y N 0 -5.296 2.313 0.112
27 O15 O O3 N N N 0 -4.819 -1.4 2.163
28 C17 C C21 N Y N 0 2.771 -0.451 1.245
29 C18 C C22 N Y N 0 4.895 0.037 0.243
30 C25 C C23 N N N 0 8.128 -0.744 -1.38
31 O26 O O4 N N N 0 8.511 -1.796 -0.49
32 C28 C C24 N N N 0 6.671 -1.327 1.003
33 C29 C C25 N N N 0 -4.16 -3.458 0.519
34 N30 N N5 N N N 0 -4.271 -2.051 0.11
35 H1 H H1 N N N 0 4.909 1.623 -1.199
36 H2 H H2 N N N 0 4.578 -1.49 1.714
37 H3 H H3 N N N 0 2.504 2.088 -0.976
38 H4 H H4 N N N 0 -0.299 -0.882 1.137
39 H5 H H5 N N N 0 0.602 -0.126 2.473
40 H6 H H6 N N N 0 -0.873 0.646 1.844
41 H7 H H7 N N N 0 6.094 -1.421 -1.604
42 H8 H H8 N N N 0 6.328 0.316 -1.913
43 H9 H H9 N N N 0 8.48 -2.393 1.489
44 H10 H H10 N N N 0 8.705 -0.648 1.219
45 H11 H H11 N N N 0 -3.028 -1.903 -1.579
46 H12 H H12 N N N 0 -4.293 -0.654 -1.463
47 H13 H H13 N N N 0 -6.032 -2.31 -1.949
48 H14 H H14 N N N 0 -4.785 -2.395 -3.216
49 H15 H H15 N N N 0 -5.406 -4.665 -2.46
50 H16 H H16 N N N 0 -3.719 -4.301 -2.022
51 H17 H H17 N N N 0 -6.125 -4.024 -0.164
52 H18 H H18 N N N 0 -4.946 -5.358 -0.132
53 H19 H H19 N N N 0 -1.624 -0.06 0.497
54 H20 H H20 N N N 0 -3.488 4.437 -0.632
55 H21 H H21 N N N 0 -0.746 4.281 -1.729
56 H22 H H22 N N N 0 -6.548 0.845 0.627
57 H23 H H23 N N N 0 2.169 -1.036 1.925
58 H24 H H24 N N N 0 8.387 -1.02 -2.402
59 H25 H H25 N N N 0 8.65 0.172 -1.106
60 H26 H H26 N N N 0 6.423 -1.076 2.034
61 H27 H H27 N N N 0 6.149 -2.239 0.714
62 H28 H H28 N N N 0 -4.453 -3.559 1.564
63 H29 H H29 N N N 0 -3.132 -3.797 0.393



70K : 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 C25 O26 C O sing 1.43 N N
2 C25 C24 C C sing 1.53 N N
3 N12 N13 N N sing 1.28 N Y
4 N12 C11 N C sing 1.36 N Y
5 N13 C9 N C doub 1.32 N Y
6 O26 C27 O C sing 1.43 N N
7 C24 N23 C N sing 1.47 N N
8 O15 C14 O C doub 1.22 N N
9 C11 C14 C C sing 1.47 N N
10 C11 C10 C C doub 1.4 N Y
11 C27 C28 C C sing 1.53 N N
12 C9 C6 C C sing 1.41 N Y
13 C9 C10 C C sing 1.47 N Y
14 C14 N30 C N sing 1.35 N N
15 N23 C28 N C sing 1.47 N N
16 N23 C18 N C sing 1.4 N N
17 C6 C7 C C doub 1.36 N Y
18 C10 C5 C C sing 1.4 N Y
19 N30 C31 N C sing 1.47 N N
20 N30 C29 N C sing 1.47 N N
21 C19 C18 C C doub 1.39 N Y
22 C19 C21 C C sing 1.38 N Y
23 C31 C32 C C sing 1.53 N N
24 C18 C20 C C sing 1.39 N Y
25 C29 C34 C C sing 1.53 N N
26 C7 O8 C O sing 1.36 N N
27 C7 C4 C C sing 1.41 N Y
28 C21 C16 C C doub 1.39 N Y
29 C5 C4 C C doub 1.39 N Y
30 C32 C33 C C sing 1.53 N N
31 C33 C34 C C sing 1.53 N N
32 C20 C17 C C doub 1.38 N Y
33 C4 C1 C C sing 1.48 N N
34 C16 C17 C C sing 1.39 N Y
35 C16 N2 C N sing 1.4 N N
36 C1 N2 C N sing 1.35 N N
37 C1 O3 C O doub 1.22 N N
38 N2 C22 N C sing 1.46 N N
39 C19 H1 C H sing 1.08 N N
40 C20 H2 C H sing 1.08 N N
41 C21 H3 C H sing 1.08 N N
42 C22 H4 C H sing 1.09 N N
43 C22 H5 C H sing 1.09 N N
44 C22 H6 C H sing 1.09 N N
45 C24 H7 C H sing 1.09 N N
46 C24 H8 C H sing 1.09 N N
47 C27 H9 C H sing 1.09 N N
48 C27 H10 C H sing 1.09 N N
49 C31 H11 C H sing 1.09 N N
50 C31 H12 C H sing 1.09 N N
51 C32 H13 C H sing 1.09 N N
52 C32 H14 C H sing 1.09 N N
53 C33 H15 C H sing 1.09 N N
54 C33 H16 C H sing 1.09 N N
55 C34 H17 C H sing 1.09 N N
56 C34 H18 C H sing 1.09 N N
57 C5 H19 C H sing 1.08 N N
58 C6 H20 C H sing 1.08 N N
59 O8 H21 O H sing 0.97 N N
60 N12 H22 N H sing 0.97 N N
61 C17 H23 C H sing 1.08 N N
62 C25 H24 C H sing 1.09 N N
63 C25 H25 C H sing 1.09 N N
64 C28 H26 C H sing 1.09 N N
65 C28 H27 C H sing 1.09 N N
66 C29 H28 C H sing 1.09 N N
67 C29 H29 C H sing 1.09 N N



70K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
70K 5lny Open in New Window Bound ligand 1 1