Chemical Components in the PDB

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V68 : Summary

Code

V68

One-letter code

X

Molecule name

1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.6 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C26 H32 N6 O

Formal charge

0

Molecular weight

444.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N
SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
Canonical SMILES CACTVS 3.385 CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N

IUPAC InChI

InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29)

IUPAC InChI key

GOKRPYKIPRDTFC-UHFFFAOYSA-N
V68

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-04

Last modified at

2014-03-18

Status

Released

Obsoleted

Not Assigned



V68 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAL C CAL N N N 0 -4.726 -1.7 0.128
2 CAN C CAN N N N 0 -5.584 -2.466 -0.881
3 NBF N NBF N N N 0 -6.928 -2.671 -0.326
4 CAC C CAC N N N 0 -7.738 -3.522 -1.208
5 CAO C CAO N N N 0 -7.599 -1.39 -0.069
6 CAM C CAM N N N 0 -6.8 -0.593 0.965
7 CBE C CBE N N N 0 -5.383 -0.352 0.433
8 CAQ C CAQ N N N 0 -4.562 0.392 1.488
9 NBG N NBG N Y N 0 -3.247 0.728 0.935
10 NAT N NAT N Y N 0 -2.11 -0.084 1.005
11 C4 C C4 N Y N 0 -2.943 1.877 0.269
12 N3 N N3 N Y N 0 -3.631 2.966 -0.078
13 C2 C C2 N Y N 0 -3.051 3.943 -0.739
14 N1 N N1 N Y N 0 -1.779 3.909 -1.094
15 C6 C C6 N Y N 0 -1.01 2.866 -0.794
16 NAD N NAD N N N 0 0.319 2.836 -1.168
17 C5 C C5 N Y N 0 -1.584 1.796 -0.088
18 CAY C CAY N Y N 0 -1.101 0.51 0.413
19 CAW C CAW N Y N 0 0.275 -0.025 0.275
20 CAK C CAK N Y N 0 1.358 0.798 0.52
21 CAF C CAF N Y N 0 0.466 -1.366 -0.098
22 CAH C CAH N Y N 0 1.716 -1.88 -0.23
23 CAZ C CAZ N Y N 0 2.84 -1.067 0.0070
24 CAJ C CAJ N Y N 0 4.141 -1.578 -0.123
25 CBA C CBA N Y N 0 2.658 0.287 0.388
26 CAG C CAG N Y N 0 3.783 1.095 0.63
27 CAE C CAE N Y N 0 5.033 0.576 0.497
28 CAV C CAV N Y N 0 5.22 -0.757 0.116
29 OAU O OAU N N N 0 6.48 -1.249 -0.0090
30 CAP C CAP N N N 0 7.557 -0.348 0.252
31 CBD C CBD N N N 0 8.889 -1.077 0.062
32 CAB C CAB N N N 0 9.045 -1.479 -1.406
33 CAA C CAA N N N 0 10.039 -0.15 0.461
34 H1 H H1 N N N 0 -4.641 -2.28 1.048
35 H2 H H2 N N N 0 -3.733 -1.535 -0.29
36 H3 H H3 N N N 0 -5.657 -1.892 -1.805
37 H4 H H4 N N N 0 -5.126 -3.432 -1.089
38 H6 H H6 N N N 0 -7.254 -4.492 -1.321
39 H7 H H7 N N N 0 -8.728 -3.658 -0.773
40 H8 H H8 N N N 0 -7.832 -3.047 -2.184
41 H9 H H9 N N N 0 -7.662 -0.822 -0.997
42 H10 H H10 N N N 0 -8.603 -1.576 0.312
43 H11 H H11 N N N 0 -7.289 0.364 1.143
44 H12 H H12 N N N 0 -6.748 -1.155 1.897
45 H13 H H13 N N N 0 -5.433 0.245 -0.478
46 H14 H H14 N N N 0 -5.08 1.308 1.773
47 H15 H H15 N N N 0 -4.436 -0.243 2.365
48 H16 H H16 N N N 0 -3.639 4.81 -1.003
49 H17 H H17 N N N 0 0.768 3.655 -1.43
50 H18 H H18 N N N 0 0.804 1.996 -1.168
51 H19 H H19 N N N 0 1.205 1.827 0.81
52 H20 H H20 N N N 0 -0.392 -1.996 -0.281
53 H21 H H21 N N N 0 1.847 -2.913 -0.516
54 H22 H H22 N N N 0 4.295 -2.608 -0.409
55 H23 H H23 N N N 0 3.655 2.127 0.921
56 H24 H H24 N N N 0 5.893 1.202 0.684
57 H25 H H25 N N N 0 7.502 0.494 -0.438
58 H26 H H26 N N N 0 7.486 0.016 1.277
59 H27 H H27 N N N 0 8.908 -1.969 0.687
60 H28 H H28 N N N 0 9.027 -0.587 -2.032
61 H29 H H29 N N N 0 9.994 -1.999 -1.542
62 H30 H H30 N N N 0 8.226 -2.139 -1.691
63 H31 H H31 N N N 0 9.928 0.136 1.507
64 H32 H H32 N N N 0 10.988 -0.67 0.326
65 H33 H H33 N N N 0 10.021 0.742 -0.164



V68 : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAO CAM C C sing 1.53 N N
2 CAO NBF C N sing 1.47 N N
3 CAM CBE C C sing 1.53 N N
4 CAC NBF C N sing 1.47 N N
5 NBF CAN N C sing 1.47 N N
6 CBE CAQ C C sing 1.53 N N
7 CBE CAL C C sing 1.53 N N
8 CAN CAL C C sing 1.53 N N
9 CAQ NBG C N sing 1.47 N N
10 N3 C2 N C doub 1.31 N Y
11 N3 C4 N C sing 1.33 N Y
12 C2 N1 C N sing 1.32 N Y
13 NBG C4 N C sing 1.36 N Y
14 NBG NAT N N sing 1.4 N Y
15 C4 C5 C C doub 1.41 N Y
16 CAF CAH C C doub 1.36 N Y
17 CAF CAW C C sing 1.4 N Y
18 NAT CAY N C doub 1.31 N Y
19 N1 C6 N C doub 1.33 N Y
20 C5 C6 C C sing 1.4 N Y
21 C5 CAY C C sing 1.46 N Y
22 C6 NAD C N sing 1.38 N N
23 CAY CAW C C sing 1.48 N N
24 CAH CAZ C C sing 1.41 N Y
25 CAW CAK C C doub 1.38 N Y
26 CAZ CAJ C C doub 1.4 N Y
27 CAZ CBA C C sing 1.42 N Y
28 CAJ CAV C C sing 1.38 N Y
29 CAA CBD C C sing 1.53 N N
30 CAK CBA C C sing 1.4 N Y
31 CBA CAG C C doub 1.41 N Y
32 CAP CBD C C sing 1.53 N N
33 CAP OAU C O sing 1.43 N N
34 CBD CAB C C sing 1.53 N N
35 CAV OAU C O sing 1.36 N N
36 CAV CAE C C doub 1.4 N Y
37 CAG CAE C C sing 1.36 N Y
38 CAL H1 C H sing 1.09 N N
39 CAL H2 C H sing 1.09 N N
40 CAN H3 C H sing 1.09 N N
41 CAN H4 C H sing 1.09 N N
42 CAC H6 C H sing 1.09 N N
43 CAC H7 C H sing 1.09 N N
44 CAC H8 C H sing 1.09 N N
45 CAO H9 C H sing 1.09 N N
46 CAO H10 C H sing 1.09 N N
47 CAM H11 C H sing 1.09 N N
48 CAM H12 C H sing 1.09 N N
49 CBE H13 C H sing 1.09 N N
50 CAQ H14 C H sing 1.09 N N
51 CAQ H15 C H sing 1.09 N N
52 C2 H16 C H sing 1.08 N N
53 NAD H17 N H sing 0.97 N N
54 NAD H18 N H sing 0.97 N N
55 CAK H19 C H sing 1.08 N N
56 CAF H20 C H sing 1.08 N N
57 CAH H21 C H sing 1.08 N N
58 CAJ H22 C H sing 1.08 N N
59 CAG H23 C H sing 1.08 N N
60 CAE H24 C H sing 1.08 N N
61 CAP H25 C H sing 1.09 N N
62 CAP H26 C H sing 1.09 N N
63 CBD H27 C H sing 1.09 N N
64 CAB H28 C H sing 1.09 N N
65 CAB H29 C H sing 1.09 N N
66 CAB H30 C H sing 1.09 N N
67 CAA H31 C H sing 1.09 N N
68 CAA H32 C H sing 1.09 N N
69 CAA H33 C H sing 1.09 N N



V68 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
V68 4jbv Open in New Window Bound ligand 1 1