Chemical Components in the PDB

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GWR : Summary

Code

GWR

One-letter code

X

Molecule name

8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Formula

C22 H20 Cl2 N4 O4

Formal charge

0

Molecular weight

475.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILES OpenEye OEToolkits 2.0.7 CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
Canonical SMILES CACTVS 3.385 CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

IUPAC InChI

InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3

IUPAC InChI key

VYJPVPHNGWEIBT-UHFFFAOYSA-N
GWR

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned



GWR : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 2.346 0.629 -0.238
2 C15 C C2 N N N 0 0.326 -1.317 -1.88
3 C17 C C3 N Y N 0 -1.206 0.165 -0.54
4 C20 C C4 N N N 0 0.116 3.285 2.148
5 C21 C C5 N N N 0 6.41 2.698 -0.467
6 C22 C C6 N Y N 0 -0.65 -3.42 -0.937
7 C24 C C7 N Y N 0 -3.524 0.091 -0.402
8 C26 C C8 N Y N 0 1.817 -4.21 0.033
9 C28 C C9 N Y N 0 -4.043 1.322 -0.774
10 C11 C C10 N Y N 0 0.941 0.554 -0.263
11 C12 C C11 N Y N 0 0.2 1.429 0.524
12 C14 C C12 N N N 0 4.406 1.632 0.578
13 C16 C C13 N N N 0 2.217 2.39 1.305
14 C18 C C14 N N N 0 4.883 2.611 -0.497
15 C19 C C15 N Y N 0 0.46 -2.62 -1.135
16 C23 C C16 N Y N 0 1.693 -3.015 -0.65
17 C25 C C17 N Y N 0 -0.528 -4.614 -0.25
18 C27 C C18 N Y N 0 0.706 -5.009 0.236
19 C29 C C19 N Y N 0 -4.184 -0.68 0.545
20 C30 C C20 N Y N 0 -5.216 1.779 -0.201
21 C31 C C21 N Y N 0 -5.355 -0.22 1.115
22 C32 C C22 N Y N 0 -5.871 1.008 0.743
23 N07 N N1 N Y N 0 0.023 -0.242 -0.932
24 N08 N N2 N N N 0 2.944 1.549 0.548
25 N09 N N3 N N N 0 0.871 2.351 1.31
26 N10 N N4 N Y N 0 -1.089 1.154 0.32
27 O03 O O1 N N N 0 -2.375 -0.362 -0.968
28 O04 O O2 N N N 0 3.016 -0.131 -0.915
29 O05 O O3 N N N 0 2.79 3.206 2.001
30 O06 O O4 N N N 0 6.855 3.612 -1.471
31 CL1 CL CL1 N N N 0 0.86 -6.51 1.093
32 CL2 CL CL2 N N N 0 -5.866 3.32 -0.666
33 H1 H H1 N N N 0 1.26 -1.094 -2.394
34 H2 H H2 N N N 0 -0.481 -1.396 -2.609
35 H3 H H3 N N N 0 0.808 3.929 2.691
36 H4 H H4 N N N 0 -0.531 3.896 1.519
37 H5 H H5 N N N 0 -0.492 2.725 2.859
38 H6 H H6 N N N 0 6.734 3.049 0.513
39 H7 H H7 N N N 0 6.834 1.712 -0.658
40 H8 H H8 N N N 0 -1.612 -3.111 -1.316
41 H12 H H12 N N N 0 4.73 1.983 1.558
42 H9 H H9 N N N 0 2.78 -4.518 0.412
43 H10 H H10 N N N 0 -3.531 1.924 -1.511
44 H11 H H11 N N N 0 4.83 0.647 0.387
45 H13 H H13 N N N 0 4.459 3.596 -0.306
46 H14 H H14 N N N 0 4.559 2.26 -1.477
47 H15 H H15 N N N 0 2.559 -2.389 -0.804
48 H16 H H16 N N N 0 -1.396 -5.237 -0.092
49 H17 H H17 N N N 0 -3.782 -1.639 0.836
50 H18 H H18 N N N 0 -5.869 -0.82 1.851
51 H19 H H19 N N N 0 -6.786 1.366 1.19
52 H20 H H20 N N N 0 7.816 3.717 -1.509



GWR : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O06 C21 O C sing 1.43 N N
2 C21 C18 C C sing 1.53 N N
3 C18 C14 C C sing 1.53 N N
4 C14 N08 C N sing 1.46 N N
5 O04 C13 O C doub 1.22 N N
6 C26 C23 C C doub 1.38 N Y
7 C26 C27 C C sing 1.38 N Y
8 C23 C19 C C sing 1.38 N Y
9 N08 C13 N C sing 1.35 N N
10 N08 C16 N C sing 1.34 N N
11 CL1 C27 CL C sing 1.74 N N
12 C13 C11 C C sing 1.41 N N
13 C27 C25 C C doub 1.38 N Y
14 O05 C16 O C doub 1.22 N N
15 C16 N09 C N sing 1.35 N N
16 C19 C15 C C sing 1.51 N N
17 C19 C22 C C doub 1.38 N Y
18 C15 N07 C N sing 1.46 N N
19 C11 N07 C N sing 1.39 N Y
20 C11 C12 C C doub 1.39 N Y
21 C25 C22 C C sing 1.38 N Y
22 N07 C17 N C sing 1.35 N Y
23 N09 C12 N C sing 1.38 N N
24 N09 C20 N C sing 1.46 N N
25 C12 N10 C N sing 1.33 N Y
26 C17 N10 C N doub 1.32 N Y
27 C17 O03 C O sing 1.35 N N
28 O03 C24 O C sing 1.36 N N
29 C28 C24 C C doub 1.39 N Y
30 C28 C30 C C sing 1.38 N Y
31 CL2 C30 CL C sing 1.74 N N
32 C24 C29 C C sing 1.39 N Y
33 C30 C32 C C doub 1.38 N Y
34 C29 C31 C C doub 1.38 N Y
35 C32 C31 C C sing 1.38 N Y
36 C15 H1 C H sing 1.09 N N
37 C15 H2 C H sing 1.09 N N
38 C20 H3 C H sing 1.09 N N
39 C20 H4 C H sing 1.09 N N
40 C20 H5 C H sing 1.09 N N
41 C21 H6 C H sing 1.09 N N
42 C21 H7 C H sing 1.09 N N
43 C22 H8 C H sing 1.08 N N
44 C26 H9 C H sing 1.08 N N
45 C28 H10 C H sing 1.08 N N
46 C14 H11 C H sing 1.09 N N
47 C14 H12 C H sing 1.09 N N
48 C18 H13 C H sing 1.09 N N
49 C18 H14 C H sing 1.09 N N
50 C23 H15 C H sing 1.08 N N
51 C25 H16 C H sing 1.08 N N
52 C29 H17 C H sing 1.08 N N
53 C31 H18 C H sing 1.08 N N
54 C32 H19 C H sing 1.08 N N
55 O06 H20 O H sing 0.97 N N



GWR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GWR 7d4q Open in New Window Bound ligand 4 1