Chemical Components in the PDB

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4GK : Summary

Code

4GK

One-letter code

X

Molecule name

2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
OpenEye OEToolkits 1.9.2 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-imidazo[4,5-f]quinoline

Formula

C20 H19 N7

Formal charge

0

Molecular weight

357.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
SMILES CACTVS 3.385 Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
SMILES OpenEye OEToolkits 1.9.2 Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C
Canonical SMILES CACTVS 3.385 Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C

IUPAC InChI

InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3

IUPAC InChI key

BHYRFKDBQRBVEU-UHFFFAOYSA-N
4GK

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

2015-03-17

Last modified at

2015-04-24

Status

Released

Obsoleted

Not Assigned



4GK : 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 CAC C C1 N N N 0 1.251 2.964 -0.304
2 NAZ N N1 N Y N 0 1.851 1.628 -0.302
3 CAW C C2 N Y N 0 3.188 1.331 -0.131
4 CAH C C3 N Y N 0 4.331 2.107 0.079
5 CAG C C4 N Y N 0 5.557 1.544 0.217
6 CAU C C5 N Y N 0 5.726 0.146 0.155
7 NAM N N2 N Y N 0 6.935 -0.406 0.291
8 CAE C C6 N Y N 0 7.102 -1.707 0.234
9 CAD C C7 N Y N 0 6.034 -2.573 0.03
10 CAF C C8 N Y N 0 4.768 -2.07 -0.118
11 CAV C C9 N Y N 0 4.597 -0.682 -0.056
12 CAX C C10 N Y N 0 3.283 -0.063 -0.204
13 NAO N N3 N Y N 0 2.042 -0.54 -0.409
14 CAT C C11 N Y N 0 1.195 0.449 -0.463
15 CAK C C12 N N N 0 -0.29 0.307 -0.679
16 CAJ C C13 N N N 0 -0.992 0.165 0.673
17 CAS C C14 N Y N 0 -2.476 0.023 0.456
18 NAN N N4 N Y N 0 -3.117 -1.124 0.291
19 NAP N N5 N Y N 0 -3.333 1.019 0.407
20 NBA N N6 N Y N 0 -4.597 0.461 0.191
21 CAQ C C15 N Y N 0 -5.851 0.97 0.05
22 CAA C C16 N N N 0 -6.076 2.459 0.12
23 CAY C C17 N Y N 0 -4.412 -0.894 0.125
24 CAR C C18 N Y N 0 -5.529 -1.722 -0.09
25 CAB C C19 N N N 0 -5.359 -3.217 -0.167
26 NAL N N7 N Y N 0 -6.72 -1.186 -0.221
27 CAI C C20 N Y N 0 -6.895 0.134 -0.153
28 H1 H H1 N N N 0 1.246 3.359 -1.32
29 H2 H H2 N N N 0 0.228 2.904 0.067
30 H3 H H3 N N N 0 1.833 3.625 0.339
31 H4 H H4 N N N 0 4.236 3.181 0.132
32 H5 H H5 N N N 0 6.417 2.177 0.378
33 H6 H H6 N N N 0 8.095 -2.115 0.349
34 H7 H H7 N N N 0 6.201 -3.639 -0.013
35 H8 H H8 N N N 0 3.926 -2.727 -0.277
36 H9 H H9 N N N 0 -0.668 1.191 -1.194
37 H10 H H10 N N N 0 -0.486 -0.577 -1.285
38 H11 H H11 N N N 0 -0.613 -0.719 1.187
39 H12 H H12 N N N 0 -0.796 1.05 1.279
40 H13 H H13 N N N 0 -5.987 2.886 -0.878
41 H14 H H14 N N N 0 -7.072 2.658 0.514
42 H15 H H15 N N N 0 -5.329 2.908 0.775
43 H16 H H16 N N N 0 -5.462 -3.647 0.829
44 H17 H H17 N N N 0 -6.122 -3.636 -0.824
45 H18 H H18 N N N 0 -4.371 -3.451 -0.564
46 H19 H H19 N N N 0 -7.889 0.544 -0.265



4GK : 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 CAI NAL C N sing 1.33 N Y
2 CAI CAQ C C doub 1.35 N Y
3 CAA CAQ C C sing 1.51 N N
4 NAL CAR N C doub 1.31 N Y
5 CAQ NBA C N sing 1.36 N Y
6 CAR CAB C C sing 1.51 N N
7 CAR CAY C C sing 1.41 N Y
8 NBA CAY N C sing 1.37 N Y
9 NBA NAP N N sing 1.4 N Y
10 CAY NAN C N doub 1.33 N Y
11 NAP CAS N C doub 1.31 N Y
12 NAN CAS N C sing 1.32 N Y
13 CAS CAJ C C sing 1.51 N N
14 CAJ CAK C C sing 1.53 N N
15 CAK CAT C C sing 1.51 N N
16 CAT NAO C N doub 1.3 N Y
17 CAT NAZ C N sing 1.36 N Y
18 NAO CAX N C sing 1.35 N Y
19 CAC NAZ C N sing 1.46 N N
20 NAZ CAW N C sing 1.38 N Y
21 CAX CAW C C doub 1.4 N Y
22 CAX CAV C C sing 1.46 N Y
23 CAF CAV C C doub 1.4 N Y
24 CAF CAD C C sing 1.37 N Y
25 CAW CAH C C sing 1.4 N Y
26 CAV CAU C C sing 1.42 N Y
27 CAD CAE C C doub 1.39 N Y
28 CAH CAG C C doub 1.36 N Y
29 CAU CAG C C sing 1.41 N Y
30 CAU NAM C N doub 1.34 N Y
31 CAE NAM C N sing 1.31 N Y
32 CAC H1 C H sing 1.09 N N
33 CAC H2 C H sing 1.09 N N
34 CAC H3 C H sing 1.09 N N
35 CAH H4 C H sing 1.08 N N
36 CAG H5 C H sing 1.08 N N
37 CAE H6 C H sing 1.08 N N
38 CAD H7 C H sing 1.08 N N
39 CAF H8 C H sing 1.08 N N
40 CAK H9 C H sing 1.09 N N
41 CAK H10 C H sing 1.09 N N
42 CAJ H11 C H sing 1.09 N N
43 CAJ H12 C H sing 1.09 N N
44 CAA H13 C H sing 1.09 N N
45 CAA H14 C H sing 1.09 N N
46 CAA H15 C H sing 1.09 N N
47 CAB H16 C H sing 1.09 N N
48 CAB H17 C H sing 1.09 N N
49 CAB H18 C H sing 1.09 N N
50 CAI H19 C H sing 1.08 N N



4GK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4GK 4ys7 Open in New Window Bound ligand 2 1