Chemical Components in the PDB

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H6W : Summary

Code

H6W

One-letter code

X

Molecule name

~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.385 CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)

IUPAC InChI key

DQYRQFLRDJTHQM-UHFFFAOYSA-N
H6W

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned



H6W : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -4.314 -0.134 -0.283
2 C14 C C2 N Y N 0 3.092 -2.492 0.547
3 C5 C C3 N N N 0 -2.842 0.271 -0.174
4 C6 C C4 N Y N 0 -1.487 2.334 -0.18
5 C11 C C5 N Y N 0 2.442 0.196 0.314
6 C7 C C6 N Y N 0 -1.379 3.738 -0.259
7 C8 C C7 N Y N 0 -0.159 4.315 -0.184
8 C9 C C8 N Y N 0 2.987 2.707 0.205
9 C10 C C9 N Y N 0 2.092 1.631 0.191
10 C12 C C10 N Y N 0 1.779 -0.608 1.24
11 C13 C C11 N Y N 0 2.102 -1.946 1.349
12 N1 N N1 N N N 0 -5.844 -2.046 -0.302
13 N2 N N2 N N N 0 -2.73 1.73 -0.255
14 C3 C C12 N N N 0 -4.431 -1.657 -0.197
15 N3 N N3 N Y N 0 0.946 3.523 -0.033
16 C1 C C13 N N N 0 -5.979 -3.5 -0.462
17 C2 C C14 N N N 0 -6.608 -1.571 0.86
18 N4 N N4 N Y N 0 2.309 3.822 0.073
19 C15 C C15 N Y N 0 3.766 -1.69 -0.373
20 C16 C C16 N Y N 0 3.442 -0.351 -0.49
21 O1 O O1 N N N 0 4.686 -2.457 -1.028
22 C17 C C17 N N N 0 4.289 -3.821 -0.791
23 O2 O O2 N N N 0 3.592 -3.76 0.468
24 C18 C C18 N Y N 0 0.806 2.163 0.04
25 N5 N N5 N Y N 0 -0.402 1.595 -0.04
26 H1 H H1 N N N 0 -4.877 0.32 0.533
27 H2 H H2 N N N 0 -4.715 0.209 -1.236
28 H3 H H3 N N N 0 -2.441 -0.071 0.78
29 H4 H H4 N N N 0 -2.279 -0.182 -0.989
30 H5 H H5 N N N 0 -2.263 4.347 -0.378
31 H6 H H6 N N N 0 -0.058 5.389 -0.242
32 H7 H H7 N N N 0 4.059 2.632 0.309
33 H8 H H8 N N N 0 1.005 -0.187 1.864
34 H9 H H9 N N N 0 1.582 -2.569 2.062
35 H11 H H11 N N N 0 -3.527 2.273 -0.362
36 H12 H H12 N N N 0 -3.868 -2.111 -1.013
37 H13 H H13 N N N 0 -4.029 -1.999 0.756
38 H14 H H14 N N N 0 -5.541 -4.003 0.4
39 H15 H H15 N N N 0 -7.035 -3.76 -0.537
40 H16 H H16 N N N 0 -5.462 -3.815 -1.368
41 H17 H H17 N N N 0 -6.548 -0.484 0.914
42 H18 H H18 N N N 0 -7.65 -1.873 0.757
43 H19 H H19 N N N 0 -6.192 -2.004 1.77
44 H20 H H20 N N N 0 3.957 0.269 -1.209
45 H21 H H21 N N N 0 3.623 -4.169 -1.581
46 H10 H H10 N N N 0 5.163 -4.467 -0.716



H6W : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N4 C9 N C doub 1.31 N Y
2 N4 N3 N N sing 1.4 N Y
3 C9 C10 C C sing 1.4 N Y
4 N3 C8 N C sing 1.37 N Y
5 N3 C18 N C sing 1.37 N Y
6 C8 C7 C C doub 1.35 N Y
7 C10 C18 C C doub 1.4 N Y
8 C10 C11 C C sing 1.48 N N
9 C12 C11 C C doub 1.39 N Y
10 C12 C13 C C sing 1.38 N Y
11 C18 N5 C N sing 1.34 N Y
12 C7 C6 C C sing 1.41 N Y
13 C2 N1 C N sing 1.47 N N
14 C11 C16 C C sing 1.39 N Y
15 C13 C14 C C doub 1.39 N Y
16 N5 C6 N C doub 1.32 N Y
17 C6 N2 C N sing 1.38 N N
18 C16 C15 C C doub 1.38 N Y
19 C14 C15 C C sing 1.39 N Y
20 C14 O2 C O sing 1.37 N N
21 N1 C3 N C sing 1.47 N N
22 N1 C1 N C sing 1.47 N N
23 C15 O1 C O sing 1.37 N N
24 C4 C3 C C sing 1.53 N N
25 C4 C5 C C sing 1.53 N N
26 O2 C17 O C sing 1.44 N N
27 N2 C5 N C sing 1.47 N N
28 O1 C17 O C sing 1.44 N N
29 C4 H1 C H sing 1.09 N N
30 C4 H2 C H sing 1.09 N N
31 C5 H3 C H sing 1.09 N N
32 C5 H4 C H sing 1.09 N N
33 C7 H5 C H sing 1.08 N N
34 C8 H6 C H sing 1.08 N N
35 C9 H7 C H sing 1.08 N N
36 C12 H8 C H sing 1.08 N N
37 C13 H9 C H sing 1.08 N N
38 N2 H11 N H sing 0.97 N N
39 C3 H12 C H sing 1.09 N N
40 C3 H13 C H sing 1.09 N N
41 C1 H14 C H sing 1.09 N N
42 C1 H15 C H sing 1.09 N N
43 C1 H16 C H sing 1.09 N N
44 C2 H17 C H sing 1.09 N N
45 C2 H18 C H sing 1.09 N N
46 C2 H19 C H sing 1.09 N N
47 C16 H20 C H sing 1.08 N N
48 C17 H21 C H sing 1.09 N N
49 C17 H10 C H sing 1.09 N N



H6W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H6W 6i82 Open in New Window Bound ligand 2 1