Chemical Components in the PDB

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6DV : Summary

Code

6DV

One-letter code

X

Molecule name

N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
OpenEye OEToolkits 2.0.4 ~{N}5-[2-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Formula

C20 H21 F2 N9 O

Formal charge

0

Molecular weight

441.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
SMILES CACTVS 3.385 Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F
Canonical SMILES CACTVS 3.385 Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F

IUPAC InChI

InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)

IUPAC InChI key

NJQVZARFMYPNOT-UHFFFAOYSA-N
6DV

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-18

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned



6DV : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 4.823 -1.323 -1.108
2 C13 C C2 N N N 0 2.737 -0.425 0.635
3 C15 C C3 N Y N 0 6.585 1.001 -0.897
4 C17 C C4 N Y N 0 8.816 1.311 -0.079
5 C20 C C5 N Y N 0 7.381 -0.303 0.961
6 C25 C C6 N Y N 0 -6.768 0.147 0.088
7 C23 C C7 N Y N 0 -4.738 -0.617 -0.079
8 C19 C C8 N Y N 0 8.604 0.338 0.883
9 C16 C C9 N Y N 0 7.808 1.642 -0.967
10 C12 C C10 N N N 0 4.058 0.332 0.484
11 C14 C C11 N Y N 0 6.367 0.028 0.068
12 N01 N N1 N N N 0 -3.371 2.734 -0.079
13 C02 C C12 N Y N 0 -3.456 1.367 -0.114
14 N03 N N2 N Y N 0 -2.363 0.633 -0.216
15 C04 C C13 N Y N 0 -2.438 -0.7 -0.25
16 N05 N N3 N N N 0 -1.279 -1.441 -0.352
17 C06 C C14 N N N 0 0.018 -0.765 -0.432
18 C07 C C15 N N N 0 1.132 -1.809 -0.537
19 C09 C C16 N N N 0 3.502 -2.08 -0.957
20 F18 F F1 N N N 0 10.01 1.94 -0.15
21 F21 F F2 N N N 0 7.172 -1.249 1.902
22 N22 N N4 N Y N 0 -3.603 -1.323 -0.178
23 N24 N N5 N Y N 0 -6.014 -0.956 0.006
24 N26 N N6 N Y N 0 -5.99 1.212 0.058
25 N27 N N7 N Y N 0 -4.672 0.751 -0.043
26 C28 C C17 N Y N 0 -8.243 0.169 0.19
27 C29 C C18 N Y N 0 -9.056 -0.92 0.221
28 C30 C C19 N Y N 0 -10.376 -0.438 0.323
29 C31 C C20 N Y N 0 -10.304 0.908 0.348
30 O32 O O1 N Y N 0 -9.013 1.27 0.273
31 N1 N N8 N N N 0 5.127 -0.618 0.145
32 N2 N N9 N N N 0 2.433 -1.13 -0.617
33 H1 H H1 N N N 0 5.623 -2.029 -1.331
34 H2 H H2 N N N 0 4.738 -0.601 -1.921
35 H3 H H3 N N N 0 2.822 -1.147 1.448
36 H4 H H4 N N N 0 1.937 0.281 0.859
37 H5 H H5 N N N 0 5.799 1.26 -1.591
38 H6 H H6 N N N 0 9.392 0.081 1.575
39 H7 H H7 N N N 0 7.976 2.401 -1.716
40 H8 H H8 N N N 0 3.964 1.072 -0.31
41 H9 H H9 N N N 0 4.3 0.832 1.421
42 H10 H H10 N N N 0 -4.176 3.269 -0.004
43 H11 H H11 N N N 0 -2.504 3.167 -0.13
44 H12 H H12 N N N 0 -1.323 -2.41 -0.371
45 H13 H H13 N N N 0 0.039 -0.121 -1.311
46 H14 H H14 N N N 0 0.169 -0.162 0.464
47 H15 H H15 N N N 0 1.111 -2.452 0.342
48 H16 H H16 N N N 0 0.981 -2.412 -1.433
49 H17 H H17 N N N 0 3.26 -2.58 -1.894
50 H18 H H18 N N N 0 3.596 -2.821 -0.162
51 H19 H H19 N N N 0 -8.75 -1.955 0.177
52 H20 H H20 N N N 0 -11.276 -1.033 0.371
53 H21 H H21 N N N 0 -11.144 1.582 0.42



6DV : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F21 C20 F C sing 1.35 N N
2 C19 C20 C C doub 1.38 N Y
3 C19 C17 C C sing 1.38 N Y
4 C20 C14 C C sing 1.39 N Y
5 C09 C10 C C sing 1.53 N N
6 C09 N2 C N sing 1.47 N N
7 C10 N1 C N sing 1.47 N N
8 F18 C17 F C sing 1.35 N N
9 C17 C16 C C doub 1.38 N Y
10 C14 N1 C N sing 1.4 N N
11 C14 C15 C C doub 1.39 N Y
12 N1 C12 N C sing 1.47 N N
13 C07 N2 C N sing 1.47 N N
14 C07 C06 C C sing 1.53 N N
15 N2 C13 N C sing 1.47 N N
16 C16 C15 C C sing 1.38 N Y
17 C13 C12 C C sing 1.53 N N
18 C06 N05 C N sing 1.46 N N
19 N05 C04 N C sing 1.38 N N
20 C04 N22 C N doub 1.32 N Y
21 C04 N03 C N sing 1.34 N Y
22 N22 C23 N C sing 1.34 N Y
23 N03 C02 N C doub 1.32 N Y
24 C23 N24 C N doub 1.32 N Y
25 C23 N27 C N sing 1.37 N Y
26 C02 N27 C N sing 1.36 N Y
27 C02 N01 C N sing 1.37 N N
28 N24 C25 N C sing 1.34 N Y
29 N27 N26 N N sing 1.4 N Y
30 C25 N26 C N doub 1.32 N Y
31 C25 C28 C C sing 1.48 N N
32 C28 C29 C C doub 1.36 N Y
33 C28 O32 C O sing 1.35 N Y
34 C29 C30 C C sing 1.41 N Y
35 O32 C31 O C sing 1.34 N Y
36 C30 C31 C C doub 1.35 N Y
37 C10 H1 C H sing 1.09 N N
38 C10 H2 C H sing 1.09 N N
39 C13 H3 C H sing 1.09 N N
40 C13 H4 C H sing 1.09 N N
41 C15 H5 C H sing 1.08 N N
42 C19 H6 C H sing 1.08 N N
43 C16 H7 C H sing 1.08 N N
44 C12 H8 C H sing 1.09 N N
45 C12 H9 C H sing 1.09 N N
46 N01 H10 N H sing 0.97 N N
47 N01 H11 N H sing 0.97 N N
48 N05 H12 N H sing 0.97 N N
49 C06 H13 C H sing 1.09 N N
50 C06 H14 C H sing 1.09 N N
51 C07 H15 C H sing 1.09 N N
52 C07 H16 C H sing 1.09 N N
53 C09 H17 C H sing 1.09 N N
54 C09 H18 C H sing 1.09 N N
55 C29 H19 C H sing 1.08 N N
56 C30 H20 C H sing 1.08 N N
57 C31 H21 C H sing 1.08 N N



6DV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6DV 5iub Open in New Window Bound ligand 1 1