Chemical Components in the PDB

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GZO : Summary

Code

GZO

One-letter code

X

Molecule name

methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

Formula

C20 H19 F N8 O2

Formal charge

0

Molecular weight

422.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
SMILES OpenEye OEToolkits 2.0.7 CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC

IUPAC InChI

InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)

IUPAC InChI key

WXXSNCNJFUAIDG-UHFFFAOYSA-N
GZO

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-15

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned



GZO : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N Y N 0 -1.334 -1.814 -0.163
2 C13 C C2 N Y N 0 -2.663 -1.639 -0.59
3 C14 C C3 N N N 0 -3.982 0.261 -1.586
4 C15 C C4 N Y N 0 -0.651 -0.537 -0.397
5 C16 C C5 N Y N 0 -4.76 0.903 -0.467
6 C17 C C6 N Y N 0 0.768 -0.236 -0.104
7 C18 C C7 N Y N 0 -0.939 -3.047 0.362
8 C19 C C8 N Y N 0 3.347 0.312 0.429
9 C20 C C9 N Y N 0 -1.874 -4.047 0.439
10 C21 C C10 N Y N 0 -4.453 2.191 -0.06
11 C22 C C11 N Y N 0 -5.785 0.211 0.149
12 C23 C C12 N Y N 0 2.814 -0.952 0.695
13 C24 C C13 N Y N 0 2.509 1.283 -0.125
14 C25 C C14 N Y N 0 -3.169 -3.81 0.0010
15 C26 C C15 N Y N 0 -5.169 2.78 0.968
16 C27 C C16 N Y N 0 -6.503 0.803 1.171
17 C28 C C17 N Y N 0 -6.189 2.083 1.587
18 C29 C C18 N N N 0 5.067 1.132 2.026
19 C30 C C19 N N N 0 5.639 0.387 -0.222
20 C31 C C20 N N N 0 7.894 0.408 -1.005
21 F01 F F1 N N N 0 -3.455 2.871 -0.665
22 H1 H H1 N N N 0 -4.594 -0.506 -2.061
23 H10 H H10 N N N 0 5.29 0.307 2.702
24 H11 H H11 N N N 0 5.947 1.767 1.923
25 H12 H H12 N N N 0 4.241 1.719 2.429
26 H13 H H13 N N N 0 7.871 -0.648 -1.271
27 H14 H H14 N N N 0 7.644 1.009 -1.879
28 H15 H H15 N N N 0 8.892 0.673 -0.655
29 H16 H H16 N N N 0 4.54 -1.771 1.447
30 H17 H H17 N N N 0 3.231 -2.825 1.426
31 H18 H H18 N N N 0 3.919 2.773 -0.218
32 H19 H H19 N N N 0 2.405 3.222 -0.791
33 H2 H H2 N N N 0 -3.712 1.018 -2.322
34 H3 H H3 N N N 0 0.075 -3.209 0.697
35 H4 H H4 N N N 0 -1.605 -5.012 0.843
36 H5 H H5 N N N 0 -6.025 -0.793 -0.169
37 H6 H H6 N N N 0 -3.901 -4.602 0.064
38 H7 H H7 N N N 0 -4.93 3.784 1.287
39 H8 H H8 N N N 0 -7.301 0.259 1.655
40 H9 H H9 N N N 0 -6.751 2.544 2.385
41 N04 N N1 N Y N 0 -2.766 -0.352 -1.046
42 N05 N N2 N Y N 0 -1.529 0.288 -0.915
43 N06 N N3 N Y N 0 -3.525 -2.645 -0.495
44 N07 N N4 N Y N 0 1.535 -1.184 0.418
45 N08 N N5 N Y N 0 1.24 0.974 -0.374
46 N09 N N6 N N N 0 4.693 0.6 0.713
47 N10 N N7 N N N 0 3.608 -1.949 1.245
48 N11 N N8 N N N 0 2.993 2.554 -0.406
49 O02 O O1 N N N 0 6.929 0.663 0.05
50 O03 O O2 N N N 0 5.329 -0.055 -1.311



GZO : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C28 C C doub 1.38 N Y
2 C27 C22 C C sing 1.38 N Y
3 C28 C26 C C sing 1.38 N Y
4 C22 C16 C C doub 1.38 N Y
5 C20 C25 C C sing 1.39 N Y
6 C20 C18 C C doub 1.37 N Y
7 C25 N06 C N doub 1.32 N Y
8 C26 C21 C C doub 1.38 N Y
9 C18 C12 C C sing 1.4 N Y
10 N06 C13 N C sing 1.33 N Y
11 C29 N09 C N sing 1.47 N N
12 C16 C21 C C sing 1.39 N Y
13 C16 C14 C C sing 1.51 N N
14 C12 C13 C C doub 1.41 N Y
15 C12 C15 C C sing 1.47 N Y
16 C13 N04 C N sing 1.37 N Y
17 C21 F01 C F sing 1.35 N N
18 N10 C23 N C sing 1.39 N N
19 N07 C23 N C doub 1.33 N Y
20 N07 C17 N C sing 1.33 N Y
21 C23 C19 C C sing 1.4 N Y
22 C15 C17 C C sing 1.48 N N
23 C15 N05 C N doub 1.31 N Y
24 N04 C14 N C sing 1.46 N N
25 N04 N05 N N sing 1.4 N Y
26 C17 N08 C N doub 1.33 N Y
27 C19 N09 C N sing 1.41 N N
28 C19 C24 C C doub 1.4 N Y
29 N09 C30 N C sing 1.35 N N
30 N08 C24 N C sing 1.33 N Y
31 C24 N11 C N sing 1.39 N N
32 O03 C30 O C doub 1.22 N N
33 C30 O02 C O sing 1.35 N N
34 O02 C31 O C sing 1.45 N N
35 C14 H1 C H sing 1.09 N N
36 C14 H2 C H sing 1.09 N N
37 C18 H3 C H sing 1.08 N N
38 C20 H4 C H sing 1.08 N N
39 C22 H5 C H sing 1.08 N N
40 C25 H6 C H sing 1.08 N N
41 C26 H7 C H sing 1.08 N N
42 C27 H8 C H sing 1.08 N N
43 C28 H9 C H sing 1.08 N N
44 C29 H10 C H sing 1.09 N N
45 C29 H11 C H sing 1.09 N N
46 C29 H12 C H sing 1.09 N N
47 C31 H13 C H sing 1.09 N N
48 C31 H14 C H sing 1.09 N N
49 C31 H15 C H sing 1.09 N N
50 N10 H16 N H sing 0.97 N N
51 N10 H17 N H sing 0.97 N N
52 N11 H18 N H sing 0.97 N N
53 N11 H19 N H sing 0.97 N N



GZO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GZO 7d9r Open in New Window Bound ligand 1 1