Chemical Components in the PDB

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SCX : Summary

Code

SCX

One-letter code

X

Molecule name

N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.0 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[5,1-b]pyrimidin-7-amine

Formula

C19 H17 F2 N7

Formal charge

0

Molecular weight

381.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F
Canonical SMILES CACTVS 3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F

IUPAC InChI

InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

IUPAC InChI key

HQPVGVSQPQVZLD-UHFFFAOYSA-N
SCX

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



SCX : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 1.846 3.366 0.3
2 C02 C C02 N Y N 0 1.58 2.005 0.209
3 N03 N N03 N Y N 0 0.216 1.868 0.178
4 N04 N N04 N Y N 0 -0.342 3.149 0.249
5 C05 C C05 N Y N 0 0.628 4.031 0.327
6 N06 N N06 N Y N 0 2.378 0.931 0.156
7 C07 C C07 N Y N 0 1.87 -0.289 0.07
8 C08 C C08 N Y N 0 0.476 -0.473 0.035
9 C09 C C09 N Y N 0 -0.343 0.618 0.089
10 N10 N N10 N N N 0 -1.713 0.467 0.057
11 C11 C C11 N Y N 0 2.772 -1.462 0.012
12 C12 C C12 N N N 0 -2.3 -0.873 -0.038
13 C13 C C13 N Y N 0 -3.803 -0.763 -0.056
14 C19 C C19 N Y N 0 3.179 -2.094 1.189
15 C14 C C14 N Y N 0 -4.489 -0.636 -1.254
16 N15 N N15 N Y N 0 -5.808 -0.541 -1.234
17 C16 C C16 N Y N 0 -6.472 -0.567 -0.088
18 N17 N N17 N Y N 0 -5.847 -0.687 1.074
19 C18 C C18 N Y N 0 -4.529 -0.792 1.124
20 C20 C C20 N Y N 0 4.02 -3.189 1.126
21 C21 C C21 N Y N 0 4.459 -3.659 -0.098
22 C22 C C22 N Y N 0 4.06 -3.039 -1.268
23 C23 C C23 N Y N 0 3.215 -1.946 -1.222
24 C24 C C24 N N N 0 3.21 4.004 0.363
25 N25 N N25 N N N 0 -7.853 -0.465 -0.105
26 H08 H H08 N N N 0 0.058 -1.466 -0.035
27 C26 C C26 N N N 0 3.749 4.196 -1.056
28 F27 F F27 N N N 0 2.752 -1.636 2.386
29 F28 F F28 N N N 0 2.822 -1.344 -2.366
30 H05 H H05 N N N 0 0.499 5.101 0.394
31 HN10 H HN10 N N N 0 -2.289 1.246 0.096
32 H121 H 1H12 N N N 0 -1.96 -1.354 -0.955
33 H122 H 2H12 N N N 0 -1.989 -1.467 0.821
34 H14 H H14 N N N 0 -3.953 -0.613 -2.191
35 H18 H H18 N N N 0 -4.025 -0.89 2.074
36 H20 H H20 N N N 0 4.336 -3.678 2.035
37 H21 H H21 N N N 0 5.117 -4.515 -0.141
38 H242 H 2H24 N N N 0 3.886 3.36 0.925
39 H22 H H22 N N N 0 4.407 -3.411 -2.221
40 H241 H 1H24 N N N 0 3.135 4.972 0.858
41 H251 H 1H25 N N N 0 -8.322 -0.377 -0.949
42 H252 H 2H25 N N N 0 -8.35 -0.483 0.728
43 H261 H 1H26 N N N 0 4.736 4.658 -1.01
44 H262 H 2H26 N N N 0 3.824 3.228 -1.551
45 H263 H 3H26 N N N 0 3.073 4.84 -1.618



SCX : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N25 C16 N C sing 1.38 N N
2 N17 C16 N C doub 1.32 N Y
3 N17 C18 N C sing 1.32 N Y
4 C16 N15 C N sing 1.32 N Y
5 C18 C13 C C doub 1.39 N Y
6 N15 C14 N C doub 1.32 N Y
7 C13 C14 C C sing 1.39 N Y
8 C13 C12 C C sing 1.51 N N
9 N04 C05 N C doub 1.31 N Y
10 N04 N03 N N sing 1.4 N Y
11 C05 C01 C C sing 1.39 N Y
12 N10 C12 N C sing 1.47 N N
13 N10 C09 N C sing 1.38 N N
14 N03 C09 N C sing 1.37 N Y
15 N03 C02 N C sing 1.37 N Y
16 C09 C08 C C doub 1.37 N Y
17 C01 C02 C C doub 1.39 N Y
18 C01 C24 C C sing 1.51 N N
19 C26 C24 C C sing 1.53 N N
20 C02 N06 C N sing 1.34 N Y
21 F28 C23 F C sing 1.35 N N
22 C08 C07 C C sing 1.41 N Y
23 N06 C07 N C doub 1.32 N Y
24 C07 C11 C C sing 1.48 N Y
25 C23 C11 C C doub 1.4 N Y
26 C23 C22 C C sing 1.38 N Y
27 C11 C19 C C sing 1.4 N Y
28 C22 C21 C C doub 1.38 N Y
29 C19 F27 C F sing 1.35 N N
30 C19 C20 C C doub 1.38 N Y
31 C21 C20 C C sing 1.38 N Y
32 C05 H05 C H sing 1.08 N N
33 C08 H08 C H sing 1.08 N N
34 N10 HN10 N H sing 0.97 N N
35 C12 H121 C H sing 1.09 N N
36 C12 H122 C H sing 1.09 N N
37 C14 H14 C H sing 1.08 N N
38 C18 H18 C H sing 1.08 N N
39 C20 H20 C H sing 1.08 N N
40 C21 H21 C H sing 1.08 N N
41 C22 H22 C H sing 1.08 N N
42 C24 H241 C H sing 1.09 N N
43 C24 H242 C H sing 1.09 N N
44 N25 H251 N H sing 0.97 N N
45 N25 H252 N H sing 0.97 N N
46 C26 H261 C H sing 1.09 N N
47 C26 H262 C H sing 1.09 N N
48 C26 H263 C H sing 1.09 N N



SCX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SCX 2r3m Open in New Window Bound ligand 1 1