Chemical Components in the PDB

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3RF : Summary

Code

3RF

One-letter code

X

Molecule name

N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 1.9.2 N2-(4-aminophenyl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Formula

C20 H19 N7

Formal charge

0

Molecular weight

357.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5
SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)

IUPAC InChI key

CWKAMSLBSGZMJZ-UHFFFAOYSA-N
3RF

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-14

Last modified at

2015-01-09

Status

Released

Obsoleted

Not Assigned



3RF : 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 C02 C C7 N Y N 0 -5.202 -2.314 0.107
2 C03 C C8 N Y N 0 -4.728 -1.201 0.788
3 C04 C C9 N Y N 0 -3.392 -0.861 0.711
4 C05 C C10 N Y N 0 -4.332 -3.089 -0.648
5 C06 C C11 N Y N 0 -2.994 -2.753 -0.72
6 C07 C C12 N Y N 0 -2.523 -1.633 -0.048
7 C09 C C13 N Y N 0 -0.785 0.039 -0.1
8 C11 C C14 N Y N 0 -1.395 2.266 -0.1
9 C12 C C15 N Y N 0 -0.025 2.622 -0.056
10 C13 C C1 N Y N 0 0.338 3.973 -0.034
11 C14 C C16 N Y N 0 -0.633 4.931 -0.051
12 C15 C C2 N Y N 0 -1.98 4.583 -0.09
13 C16 C C17 N Y N 0 -2.367 3.276 -0.112
14 C17 C C3 N Y N 0 0.939 1.584 -0.034
15 C19 C C18 N Y N 0 3.225 0.831 0.031
16 C22 C C4 N Y N 0 4.106 -1.216 0.042
17 C23 C C19 N N N 0 4.269 -2.714 0.035
18 C24 C C5 N N N 0 5.426 -3.302 0.845
19 C25 C C20 N N N 0 5.492 -3.288 -0.684
20 C26 C C6 N Y N 0 2.934 -0.543 0.011
21 H011 H H6 N N N 0 -7.164 -2.119 0.715
22 H012 H H7 N N N 0 -6.888 -3.435 -0.292
23 H031 H H8 N N N 0 -5.405 -0.6 1.379
24 H041 H H9 N N N 0 -3.024 0.0050 1.241
25 H051 H H10 N N N 0 -4.7 -3.955 -1.178
26 H061 H H11 N N N 0 -2.318 -3.353 -1.311
27 H081 H H12 N N N 0 -0.493 -1.987 -0.189
28 H131 H H1 N N N 0 1.38 4.255 0.0010
29 H141 H H13 N N N 0 -0.353 5.974 -0.034
30 H151 H H2 N N N 0 -2.73 5.36 -0.099
31 H161 H H14 N N N 0 -3.416 3.02 -0.137
32 H181 H H15 N N N 0 2.586 2.794 0.026
33 H211 H H16 N N N 0 6.053 -0.505 0.115
34 H231 H H17 N N N 0 3.344 -3.288 -0.01
35 H241 H H3 N N N 0 6.07 -2.605 1.383
36 H242 H H4 N N N 0 5.262 -4.263 1.333
37 H251 H H18 N N N 0 6.178 -2.582 -1.151
38 H252 H H19 N N N 0 5.371 -4.24 -1.201
39 H261 H H5 N N N 0 1.948 -0.983 -0.023
40 N01 N N1 N N N 0 -6.557 -2.658 0.185
41 N08 N N2 N N N 0 -1.166 -1.291 -0.122
42 N10 N N3 N Y N 0 -1.724 0.966 -0.121
43 N18 N N4 N N N 0 2.287 1.871 0.01
44 N20 N N5 N Y N 0 4.529 0.97 0.072
45 N21 N N6 N Y N 0 5.104 -0.308 0.086
46 N27 N N7 N Y N 0 0.512 0.329 -0.058



3RF : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C15 C C doub 1.39 N Y
2 C14 C13 C C sing 1.36 N Y
3 C15 C16 C C sing 1.36 N Y
4 C13 C12 C C doub 1.4 N Y
5 C16 C11 C C doub 1.4 N Y
6 C12 C11 C C sing 1.42 N Y
7 C12 C17 C C sing 1.42 N Y
8 C11 N10 C N sing 1.34 N Y
9 N18 C17 N C sing 1.38 N N
10 N18 C19 N C sing 1.4 N N
11 C17 N27 C N doub 1.33 N Y
12 N20 C19 N C doub 1.31 N Y
13 N20 N21 N N sing 1.4 N Y
14 N10 C09 N C doub 1.32 N Y
15 C19 C26 C C sing 1.4 N Y
16 N27 C09 N C sing 1.33 N Y
17 N21 C22 N C sing 1.35 N Y
18 C09 N08 C N sing 1.38 N N
19 C26 C22 C C doub 1.35 N Y
20 C22 C23 C C sing 1.51 N N
21 N08 C07 N C sing 1.4 N N
22 C06 C07 C C doub 1.39 N Y
23 C06 C05 C C sing 1.38 N Y
24 C23 C24 C C sing 1.53 N N
25 C23 C25 C C sing 1.53 N N
26 C07 C04 C C sing 1.39 N Y
27 C24 C25 C C sing 1.53 N N
28 C05 C02 C C doub 1.39 N Y
29 C04 C03 C C doub 1.38 N Y
30 C02 C03 C C sing 1.39 N Y
31 C02 N01 C N sing 1.4 N N
32 C13 H131 C H sing 1.08 N N
33 C15 H151 C H sing 1.08 N N
34 C24 H241 C H sing 1.09 N N
35 C24 H242 C H sing 1.09 N N
36 C26 H261 C H sing 1.08 N N
37 N01 H011 N H sing 0.97 N N
38 N01 H012 N H sing 0.97 N N
39 C03 H031 C H sing 1.08 N N
40 C04 H041 C H sing 1.08 N N
41 C05 H051 C H sing 1.08 N N
42 C06 H061 C H sing 1.08 N N
43 N08 H081 N H sing 0.97 N N
44 C14 H141 C H sing 1.08 N N
45 C16 H161 C H sing 1.08 N N
46 N18 H181 N H sing 0.97 N N
47 N21 H211 N H sing 0.97 N N
48 C23 H231 C H sing 1.09 N N
49 C25 H251 C H sing 1.09 N N
50 C25 H252 C H sing 1.09 N N



3RF : Used in PDB Entries

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