Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3J7 : Summary

Code

3J7

One-letter code

X

Molecule name

N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
OpenEye OEToolkits 1.7.6 N1-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methyl-propane-1,2-diamine

Formula

C18 H19 N7

Formal charge

0

Molecular weight

333.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
Canonical SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N

IUPAC InChI

InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)

IUPAC InChI key

PTOPXBFSXASLNA-UHFFFAOYSA-N
3J7

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-25

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned



3J7 : Atoms of Molecule

Total Number of Atoms: 44
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 2.966 -3.826 -0.003
2 C2 C C2 N Y N 0 2.989 -2.459 -0.002
3 C3 C C3 N Y N 0 0.652 -3.921 -0.005
4 C11 C C11 N Y N 0 -2.026 1.524 0.003
5 C12 C C12 N Y N 0 -4.413 1.413 -0.004
6 C13 C C13 N Y N 0 -4.352 0.005 0.0
7 C14 C C14 N Y N 0 -5.734 -0.466 0.005
8 C15 C C15 N N N 0 2.678 1.935 0.005
9 C16 C C16 N N N 0 4.071 2.569 0.007
10 C17 C C17 N N N 0 3.938 4.093 0.009
11 C18 C C18 N N N 0 4.833 2.122 1.256
12 N1 N N1 N Y N 0 1.829 -4.504 -0.005
13 C4 C C4 N Y N 0 0.567 -2.521 -0.003
14 C5 C C5 N Y N 0 1.772 -1.772 -0.001
15 C6 C C6 N Y N 0 1.677 -0.315 0.001
16 N2 N N2 N Y N 0 0.463 0.219 0.001
17 C7 C C7 N Y N 0 -0.629 -0.544 0.0
18 N3 N N3 N Y N 0 -0.597 -1.863 -0.002
19 C8 C C8 N Y N 0 -1.951 0.125 0.001
20 C9 C C9 N Y N 0 -3.111 -0.636 0.0
21 C10 C C10 N Y N 0 -3.234 2.156 0.003
22 N4 N N4 N Y N 0 -6.51 0.58 0.003
23 N5 N N5 N Y N 0 -5.741 1.748 -0.002
24 N6 N N6 N N N 0 2.806 0.476 0.003
25 N7 N N7 N N N 0 4.804 2.143 -1.193
26 H1 H H1 N N N 0 3.901 -4.367 -0.008
27 H2 H H2 N N N 0 3.926 -1.923 0.0
28 H3 H H3 N N N 0 -0.248 -4.518 -0.005
29 H4 H H4 N N N 0 -1.118 2.108 0.008
30 H5 H H5 N N N 0 -6.056 -1.497 0.008
31 H6 H H6 N N N 0 2.134 2.251 0.895
32 H7 H H7 N N N 0 2.135 2.254 -0.885
33 H8 H H8 N N N 0 3.393 4.409 0.899
34 H9 H H9 N N N 0 4.93 4.544 0.01
35 H10 H H10 N N N 0 3.395 4.411 -0.881
36 H11 H H11 N N N 0 4.928 1.036 1.254
37 H12 H H12 N N N 0 5.825 2.573 1.257
38 H13 H H13 N N N 0 4.289 2.437 2.146
39 H14 H H14 N N N 0 -3.055 -1.715 -0.001
40 H15 H H15 N N N 0 -3.277 3.235 0.01
41 H17 H H17 N N N 0 3.685 0.066 0.003
42 H18 H H18 N N N 0 4.29 2.37 -2.031
43 H19 H H19 N N N 0 5.728 2.549 -1.215
44 H191 H H191 N N N 0 -6.092 2.653 -0.004



3J7 : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N doub 1.32 N Y
2 C1 C2 C C sing 1.37 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C5 C C doub 1.4 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 H3 C H sing 1.08 N N
8 C11 C10 C C doub 1.36 N Y
9 C11 H4 C H sing 1.08 N N
10 C12 N5 C N sing 1.37 N Y
11 C13 C12 C C doub 1.41 N Y
12 C13 C14 C C sing 1.46 N Y
13 C14 N4 C N doub 1.3 N Y
14 C14 H5 C H sing 1.08 N N
15 C15 C16 C C sing 1.53 N N
16 C15 H6 C H sing 1.09 N N
17 C15 H7 C H sing 1.09 N N
18 C16 C17 C C sing 1.53 N N
19 C16 C18 C C sing 1.53 N N
20 C17 H8 C H sing 1.09 N N
21 C17 H9 C H sing 1.09 N N
22 C17 H10 C H sing 1.09 N N
23 C18 H11 C H sing 1.09 N N
24 C18 H12 C H sing 1.09 N N
25 C18 H13 C H sing 1.09 N N
26 N1 C3 N C sing 1.31 N Y
27 C4 N3 C N sing 1.34 N Y
28 C5 C4 C C sing 1.42 N Y
29 C5 C6 C C sing 1.46 N Y
30 C6 N2 C N doub 1.33 N Y
31 N2 C7 N C sing 1.33 N Y
32 C7 C8 C C sing 1.48 N N
33 N3 C7 N C doub 1.32 N Y
34 C8 C11 C C sing 1.4 N Y
35 C8 C9 C C doub 1.39 N Y
36 C9 C13 C C sing 1.4 N Y
37 C9 H14 C H sing 1.08 N N
38 C10 C12 C C sing 1.39 N Y
39 C10 H15 C H sing 1.08 N N
40 N5 N4 N N sing 1.4 N Y
41 N6 C6 N C sing 1.38 N N
42 N6 C15 N C sing 1.46 N N
43 N6 H17 N H sing 0.97 N N
44 N7 C16 N C sing 1.47 N N
45 N7 H18 N H sing 1.01 N N
46 N7 H19 N H sing 1.01 N N
47 N5 H191 N H sing 0.97 N N



3J7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3J7 4w7p Open in New Window Bound ligand 4 1