Chemical Components in the PDB

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7KW : Summary

Code

7KW

One-letter code

X

Molecule name

N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.9.2 N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

Formula

C19 H15 N5

Formal charge

0

Molecular weight

313.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4
SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4
Canonical SMILES CACTVS 3.385 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4

IUPAC InChI

InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23)

IUPAC InChI key

GHIDSWLDHRXNQM-UHFFFAOYSA-N
7KW

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



7KW : Atoms of Molecule

Total Number of Atoms: 39
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 1.562 3.727 0.056
2 C6 C C6 N Y N 0 1.096 2.758 0.926
3 C5 C C5 N Y N 0 1.64 1.49 0.907
4 C4 C C4 N Y N 0 2.66 1.185 0.0090
5 C3 C C3 N Y N 0 3.126 2.165 -0.867
6 C2 C C2 N Y N 0 2.575 3.43 -0.839
7 C7 C C7 N Y N 0 3.249 -0.176 -0.016
8 C9 C C9 N Y N 0 2.53 -1.398 0.019
9 C8 C C8 N Y N 0 3.443 -2.411 -0.021
10 N2 N N2 N Y N 0 4.67 -1.858 -0.079
11 N1 N N1 N Y N 0 4.529 -0.465 -0.08
12 C10 C C10 N Y N 0 1.058 -1.548 0.088
13 C14 C C14 N Y N 0 0.479 -2.811 0.247
14 C13 C C13 N Y N 0 -0.899 -2.901 0.307
15 N3 N N3 N Y N 0 -1.626 -1.798 0.211
16 C12 C C12 N Y N 0 -1.051 -0.613 0.06
17 N4 N N4 N N N 0 -1.847 0.516 -0.035
18 C15 C C15 N Y N 0 -3.239 0.387 -0.092
19 C20 C C20 N Y N 0 -4.05 1.325 0.534
20 C19 C C19 N Y N 0 -5.424 1.195 0.476
21 C18 C C18 N Y N 0 -5.991 0.133 -0.204
22 N9 N N9 N Y N 0 0.265 -0.481 0.0040
23 C17 C C17 N Y N 0 -5.186 -0.802 -0.828
24 C16 C C16 N Y N 0 -3.812 -0.675 -0.779
25 H1 H H1 N N N 0 1.131 4.717 0.071
26 H2 H H2 N N N 0 2.935 4.19 -1.516
27 H6 H H6 N N N 0 0.305 2.996 1.623
28 H3 H H3 N N N 0 3.917 1.934 -1.565
29 H5 H H5 N N N 0 1.275 0.735 1.588
30 HA H HA N N N 0 5.509 -2.343 -0.116
31 H8 H H8 N N N 0 3.222 -3.468 -0.0090
32 H14 H H14 N N N 0 1.094 -3.695 0.322
33 H13 H H13 N N N 0 -1.379 -3.861 0.429
34 H4 H H4 N N N 0 -1.44 1.396 -0.062
35 H20 H H20 N N N 0 -3.608 2.154 1.066
36 H16 H H16 N N N 0 -3.184 -1.403 -1.271
37 H19 H H19 N N N 0 -6.056 1.923 0.962
38 H18 H H18 N N N 0 -7.066 0.033 -0.248
39 H17 H H17 N N N 0 -5.632 -1.631 -1.358



7KW : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.3839809 N Y
2 C1 C6 C C doub 1.3831186 N Y
3 C2 C3 C C doub 1.380076 N Y
4 C3 C4 C C sing 1.3946081 N Y
5 C4 C5 C C doub 1.3927774 N Y
6 C4 C7 C C sing 1.4831948 N N
7 C5 C6 C C sing 1.3798989 N Y
8 C7 C9 C C sing 1.4182631 N Y
9 C7 N1 C N doub 1.3137797 N Y
10 C9 C8 C C doub 1.3643086 N Y
11 C9 C10 C C sing 1.4812309 N N
12 C8 N2 C N sing 1.3471087 N Y
13 N2 N1 N N sing 1.4001182 N Y
14 C10 C14 C C doub 1.3984603 N Y
15 C10 N9 C N sing 1.3320638 N Y
16 C14 C13 C C sing 1.3822387 N Y
17 C13 N3 C N doub 1.3245203 N Y
18 N3 C12 N C sing 1.3257643 N Y
19 C12 N4 C N sing 1.3846595 N N
20 C12 N9 C N doub 1.3237885 N Y
21 N4 C15 N C sing 1.3991262 N N
22 C15 C20 C C sing 1.3890432 N Y
23 C15 C16 C C doub 1.3885756 N Y
24 C20 C19 C C doub 1.3813545 N Y
25 C19 C18 C C sing 1.3826543 N Y
26 C18 C17 C C doub 1.3826157 N Y
27 C17 C16 C C sing 1.3807266 N Y
28 C1 H1 C H sing 1.0798546 N N
29 C2 H2 C H sing 1.0795966 N N
30 C6 H6 C H sing 1.0808024 N N
31 C3 H3 C H sing 1.0799288 N N
32 C5 H5 C H sing 1.0802828 N N
33 N2 HA N H sing 0.96980155 N N
34 C8 H8 C H sing 1.0799232 N N
35 C14 H14 C H sing 1.0794934 N N
36 C13 H13 C H sing 1.080224 N N
37 N4 H4 N H sing 0.9699371 N N
38 C20 H20 C H sing 1.079643 N N
39 C16 H16 C H sing 1.0800148 N N
40 C19 H19 C H sing 1.0796314 N N
41 C18 H18 C H sing 1.0805373 N N
42 C17 H17 C H sing 1.0803041 N N



7KW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7KW 4c3f Open in New Window Bound ligand 1 1