Chemical Components in the PDB

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PUZ : Summary

Code

PUZ

One-letter code

X

Molecule name

8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

Formula

C19 H20 F N5 O2

Formal charge

0

Molecular weight

369.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
Canonical SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC

IUPAC InChI

InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

IUPAC InChI key

RMOYVWKKOKERSW-UHFFFAOYSA-N
PUZ

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PUZ : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C19 C C19 N N N 0 5.776 1.832 -2.792
2 C18 C C18 N N N 0 5.074 1.092 -2.21
3 C17 C C17 N N N 0 4.194 0.165 -1.481
4 C16 C C16 N N N 0 2.738 0.604 -1.65
5 C15 C C15 N N N 0 1.823 -0.359 -0.892
6 N2 N N2 N Y N 0 0.429 0.061 -1.055
7 C12 C C12 N Y N 0 -0.427 -0.336 -2.049
8 N4 N N4 N Y N 0 -0.333 -1.144 -3.101
9 C11 C C11 N Y N 0 -1.641 0.325 -1.802
10 C13 C C13 N Y N 0 -2.711 0.102 -2.685
11 N5 N N5 N N N 0 -3.93 0.727 -2.492
12 N3 N N3 N Y N 0 -2.526 -0.723 -3.71
13 C14 C C14 N Y N 0 -1.364 -1.324 -3.903
14 F1 F F1 N N N 0 -1.228 -2.153 -4.962
15 N1 N N1 N Y N 0 -1.468 1.074 -0.687
16 C10 C C10 N Y N 0 -0.254 0.918 -0.244
17 C9 C C9 N N N 0 0.313 1.591 0.978
18 C1 C C1 N Y N 0 0.071 0.723 2.186
19 C2 C C2 N Y N 0 -1.091 0.875 2.927
20 O2 O O2 N N N 0 -2.012 1.807 2.563
21 C7 C C7 N N N 0 -3.08 1.722 3.508
22 C3 C C3 N Y N 0 -1.313 0.077 4.04
23 C4 C C4 N Y N 0 -0.377 -0.868 4.409
24 C5 C C5 N Y N 0 0.784 -1.021 3.668
25 C6 C C6 N Y N 0 1.009 -0.219 2.559
26 O5 O O5 N N N 0 1.706 -1.952 4.032
27 C8 C C8 N N N 0 1.197 -2.603 5.198
28 H19 H H19 N N N 0 6.404 2.493 -3.313
29 H171 H 1H17 N N N 0 4.455 0.173 -0.422
30 H172 H 2H17 N N N 0 4.318 -0.841 -1.878
31 H161 H 1H16 N N N 0 2.477 0.596 -2.709
32 H162 H 2H16 N N N 0 2.614 1.612 -1.253
33 H151 H 1H15 N N N 0 2.084 -0.35 0.165
34 H152 H 2H15 N N N 0 1.948 -1.366 -1.289
35 H5N1 H 1H5N N N N 0 -4.662 0.565 -3.108
36 H5N2 H 2H5N N N N 0 -4.054 1.327 -1.74
37 H9C1 H 1H9C N N N 0 -0.172 2.556 1.121
38 H9C2 H 2H9C N N N 0 1.385 1.739 0.846
39 H7C1 H 1H7C N N N 0 -3.848 2.454 3.256
40 H7C2 H 2H7C N N N 0 -3.511 0.721 3.481
41 H7C3 H 3H7C N N N 0 -2.698 1.926 4.508
42 H3 H H3 N N N 0 -2.218 0.195 4.617
43 H4 H H4 N N N 0 -0.551 -1.49 5.275
44 H6 H H6 N N N 0 1.915 -0.337 1.982
45 H8C1 H 1H8C N N N 0 1.905 -3.362 5.529
46 H8C2 H 2H8C N N N 0 1.055 -1.868 5.991
47 H8C3 H 3H8C N N N 0 0.242 -3.074 4.964



PUZ : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C18 C C trip 1.17 N N
2 C19 H19 C H sing 1.05 N N
3 C18 C17 C C sing 1.47 N N
4 C17 C16 C C sing 1.53 N N
5 C17 H171 C H sing 1.09 N N
6 C17 H172 C H sing 1.09 N N
7 C16 C15 C C sing 1.53 N N
8 C16 H161 C H sing 1.09 N N
9 C16 H162 C H sing 1.09 N N
10 C15 N2 C N sing 1.46 N N
11 C15 H151 C H sing 1.09 N N
12 C15 H152 C H sing 1.09 N N
13 N2 C12 N C sing 1.37 N Y
14 N2 C10 N C sing 1.36 N Y
15 C12 N4 C N doub 1.33 N Y
16 C12 C11 C C sing 1.4 N Y
17 N4 C14 N C sing 1.32 N Y
18 C11 C13 C C doub 1.41 N Y
19 C11 N1 C N sing 1.35 N Y
20 C13 N5 C N sing 1.38 N N
21 C13 N3 C N sing 1.33 N Y
22 N5 H5N1 N H sing 0.97 N N
23 N5 H5N2 N H sing 0.97 N N
24 N3 C14 N C doub 1.32 N Y
25 C14 F1 C F sing 1.35 N N
26 N1 C10 N C doub 1.3 N Y
27 C10 C9 C C sing 1.51 N N
28 C9 C1 C C sing 1.51 N N
29 C9 H9C1 C H sing 1.09 N N
30 C9 H9C2 C H sing 1.09 N N
31 C1 C2 C C doub 1.39 N Y
32 C1 C6 C C sing 1.38 N Y
33 C2 O2 C O sing 1.36 N N
34 C2 C3 C C sing 1.39 N Y
35 O2 C7 O C sing 1.43 N N
36 C7 H7C1 C H sing 1.09 N N
37 C7 H7C2 C H sing 1.09 N N
38 C7 H7C3 C H sing 1.09 N N
39 C3 C4 C C doub 1.38 N Y
40 C3 H3 C H sing 1.08 N N
41 C4 C5 C C sing 1.39 N Y
42 C4 H4 C H sing 1.08 N N
43 C5 C6 C C doub 1.39 N Y
44 C5 O5 C O sing 1.36 N N
45 C6 H6 C H sing 1.08 N N
46 O5 C8 O C sing 1.43 N N
47 C8 H8C1 C H sing 1.09 N N
48 C8 H8C2 C H sing 1.09 N N
49 C8 H8C3 C H sing 1.09 N N



PUZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PUZ 1uyi Open in New Window Bound ligand 1 1