Chemical Components in the PDB

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071 : Summary

Code

071

One-letter code

X

Molecule name

8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 11.02 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits 1.6.1 8-[[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

Formula

C23 H28 N8 O2

Formal charge

0

Molecular weight

448.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
SMILES CACTVS 3.352 COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
SMILES OpenEye OEToolkits 1.7.0 Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C
Canonical SMILES CACTVS 3.352 COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C

IUPAC InChI

InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)

IUPAC InChI key

SWTRIZHCIUWGAU-UHFFFAOYSA-N
071

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



071 : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.179 0.116 0.759
2 C2 C C2 N Y N 0 0.276 -0.919 0.067
3 N3 N N3 N Y N 0 1.551 -1.01 -0.289
4 C4 C C4 N Y N 0 0.617 1.115 1.109
5 C5 C C5 N Y N 0 1.95 1.073 0.746
6 C6 C C6 N Y N 0 2.404 -0.055 0.045
7 C7 C C7 N N N 0 4.296 1.766 1.349
8 C8 C C8 N N N 0 2.866 2.221 1.054
9 C9 C C9 N Y N 0 4.726 0.75 0.331
10 C10 C C10 N Y N 0 3.84 -0.115 -0.274
11 N11 N N11 N Y N 0 4.558 -0.896 -1.106
12 N12 N N12 N Y N 0 5.802 -0.554 -1.058
13 C13 C C13 N Y N 0 5.977 0.444 -0.204
14 C14 C C14 N N N 0 7.257 1.108 0.119
15 N15 N N15 N N N 0 8.395 0.706 -0.479
16 O16 O O16 N N N 0 7.282 2.017 0.926
17 C17 C C17 N N N 0 4.01 -1.971 -1.937
18 N18 N N18 N N N 0 -0.6 -1.93 -0.292
19 C19 C C19 N Y N 0 -1.97 -1.793 -0.037
20 C20 C C20 N Y N 0 -2.558 -0.537 -0.057
21 C21 C C21 N Y N 0 -3.916 -0.404 0.196
22 C22 C C22 N Y N 0 -4.685 -1.528 0.469
23 C23 C C23 N Y N 0 -4.1 -2.78 0.49
24 C24 C C24 N Y N 0 -2.746 -2.918 0.232
25 O25 O O25 N N N 0 -2.173 -4.152 0.247
26 C26 C C26 N N N 0 -3.028 -5.261 0.53
27 N30 N N30 N N N 0 -4.511 0.863 0.177
28 C31 C C31 N N N 0 -5.948 0.774 0.469
29 C32 C C32 N N N 0 -6.544 2.183 0.517
30 N33 N N33 N N N 0 -6.312 2.854 -0.77
31 C34 C C34 N N N 0 -4.875 2.943 -1.062
32 C35 C C35 N N N 0 -4.279 1.534 -1.11
33 C36 C C36 N N N 0 -6.936 4.183 -0.79
34 H4 H H4 N N N 0 0.23 1.951 1.672
35 H7 H H7 N N N 0 4.965 2.625 1.309
36 H7A H H7A N N N 0 4.337 1.321 2.344
37 H8 H H8 N N N 0 2.882 2.899 0.2
38 H8A H H8A N N N 0 2.481 2.757 1.921
39 HN15 H HN15 N N N 0 8.374 -0.02 -1.123
40 HN1A H HN1A N N N 0 9.235 1.141 -0.267
41 H17 H H17 N N N 0 3.719 -1.567 -2.907
42 H17A H H17A N N N 0 4.766 -2.743 -2.078
43 H17B H H17B N N N 0 3.138 -2.401 -1.446
44 HN18 H HN18 N N N 0 -0.265 -2.733 -0.721
45 H20 H H20 N N N 0 -1.96 0.337 -0.269
46 H22 H H22 N N N 0 -5.742 -1.423 0.666
47 H23 H H23 N N N 0 -4.7 -3.652 0.703
48 H26 H H26 N N N 0 -2.446 -6.183 0.511
49 H26A H H26A N N N 0 -3.474 -5.134 1.516
50 H26B H H26B N N N 0 -3.816 -5.314 -0.221
51 H31 H H31 N N N 0 -6.443 0.196 -0.311
52 H31A H H31A N N N 0 -6.094 0.285 1.432
53 H32 H H32 N N N 0 -7.616 2.118 0.705
54 H32A H H32A N N N 0 -6.068 2.752 1.315
55 H34 H H34 N N N 0 -4.729 3.432 -2.025
56 H34A H H34A N N N 0 -4.379 3.52 -0.282
57 H35 H H35 N N N 0 -3.207 1.598 -1.298
58 H35A H H35A N N N 0 -4.755 0.964 -1.908
59 H36 H H36 N N N 0 -6.512 4.796 0.005
60 H36A H H36A N N N 0 -6.749 4.658 -1.753
61 H36B H H36B N N N 0 -8.011 4.083 -0.637



071 : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.33 N Y
2 N1 C4 N C sing 1.32 N Y
3 C2 N3 C N sing 1.33 N Y
4 C2 N18 C N sing 1.39 N N
5 N3 C6 N C doub 1.32 N Y
6 C4 C5 C C doub 1.38 N Y
7 C5 C6 C C sing 1.4 N Y
8 C5 C8 C C sing 1.5 N N
9 C6 C10 C C sing 1.47 N Y
10 C7 C8 C C sing 1.53 N N
11 C7 C9 C C sing 1.5 N N
12 C9 C10 C C doub 1.38 N Y
13 C9 C13 C C sing 1.39 N Y
14 C10 N11 C N sing 1.35 N Y
15 N11 N12 N N sing 1.29 N Y
16 N11 C17 N C sing 1.47 N N
17 N12 C13 N C doub 1.33 N Y
18 C13 C14 C C sing 1.48 N N
19 C14 N15 C N sing 1.35 N N
20 C14 O16 C O doub 1.22 N N
21 N18 C19 N C sing 1.4 N N
22 C19 C20 C C sing 1.39 N Y
23 C19 C24 C C doub 1.39 N Y
24 C20 C21 C C doub 1.39 N Y
25 C21 C22 C C sing 1.39 N Y
26 C21 N30 C N sing 1.4 N N
27 C22 C23 C C doub 1.38 N Y
28 C23 C24 C C sing 1.39 N Y
29 C24 O25 C O sing 1.36 N N
30 O25 C26 O C sing 1.43 N N
31 N30 C31 N C sing 1.47 N N
32 N30 C35 N C sing 1.47 N N
33 C31 C32 C C sing 1.53 N N
34 C32 N33 C N sing 1.47 N N
35 N33 C34 N C sing 1.47 N N
36 N33 C36 N C sing 1.47 N N
37 C34 C35 C C sing 1.53 N N
38 C4 H4 C H sing 1.08 N N
39 C7 H7 C H sing 1.09 N N
40 C7 H7A C H sing 1.09 N N
41 C8 H8 C H sing 1.09 N N
42 C8 H8A C H sing 1.09 N N
43 N15 HN15 N H sing 0.97 N N
44 N15 HN1A N H sing 0.97 N N
45 C17 H17 C H sing 1.09 N N
46 C17 H17A C H sing 1.09 N N
47 C17 H17B C H sing 1.09 N N
48 N18 HN18 N H sing 0.97 N N
49 C20 H20 C H sing 1.08 N N
50 C22 H22 C H sing 1.08 N N
51 C23 H23 C H sing 1.08 N N
52 C26 H26 C H sing 1.09 N N
53 C26 H26A C H sing 1.09 N N
54 C26 H26B C H sing 1.09 N N
55 C31 H31 C H sing 1.09 N N
56 C31 H31A C H sing 1.09 N N
57 C32 H32 C H sing 1.09 N N
58 C32 H32A C H sing 1.09 N N
59 C34 H34 C H sing 1.09 N N
60 C34 H34A C H sing 1.09 N N
61 C35 H35 C H sing 1.09 N N
62 C35 H35A C H sing 1.09 N N
63 C36 H36 C H sing 1.09 N N
64 C36 H36A C H sing 1.09 N N
65 C36 H36B C H sing 1.09 N N



071 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
071 3kb7 Open in New Window Bound ligand 1 1