Chemical Components in the PDB

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WIU : Summary

Code

WIU

One-letter code

X

Molecule name

(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
OpenEye OEToolkits 2.0.7 [(2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethyl] ~{N}-(2-azanylethyl)carbamate

Formula

C24 H32 N10 O2

Formal charge

0

Molecular weight

492.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1
SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4ccccc4
Canonical SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)NCCN)c4ccccc4

IUPAC InChI

InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1

IUPAC InChI key

RUTNTFGYZLRUQX-KRWDZBQOSA-N
WIU

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-13

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



WIU : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C20 C C1 R N N 0 1.286 2.145 0.887
2 C18 C C2 N Y N 0 -1.069 1.482 0.563
3 C21 C C3 N Y N 0 1.685 2.776 -0.423
4 C26 C C4 N Y N 0 1.909 4.138 -0.493
5 C25 C C5 N Y N 0 2.275 4.717 -1.694
6 C24 C C6 N Y N 0 2.417 3.934 -2.824
7 C23 C C7 N Y N 0 2.193 2.571 -2.753
8 C22 C C8 N Y N 0 1.833 1.992 -1.551
9 C16 C C9 N Y N 0 -4.902 2.848 0.393
10 C12 C C10 N Y N 0 -3.663 2.171 0.415
11 C11 C C11 N Y N 0 -3.267 0.828 0.262
12 C13 C C12 N Y N 0 -2.668 3.141 0.647
13 C01 C C13 N N N 0 -4.25 -5.034 -0.664
14 C03 C C14 N Y N 0 -2.489 -3.297 -0.25
15 C04 C C15 N N N 0 -1.29 -4.21 -0.271
16 C05 C C16 N N N 0 -0.051 -3.435 0.18
17 C06 C C17 N N N 0 -1.529 -5.387 0.676
18 C07 C C18 N N N 0 -1.074 -4.735 -1.692
19 C08 C C19 N Y N 0 -2.467 -1.959 -0.058
20 C09 C C20 N Y N 0 -3.79 -1.493 -0.117
21 C27 C C21 N N N 0 2.511 1.499 1.536
22 C29 C C22 N N N 0 4.213 -0.094 1.024
23 C31 C C23 N N N 0 6.018 -1.691 0.664
24 C32 C C24 N N N 0 6.509 -2.623 -0.445
25 N02 N N1 N Y N 0 -3.774 -3.669 -0.425
26 N10 N N2 N N N 0 -4.202 -0.163 0.032
27 N14 N N3 N Y N 0 -3.311 4.339 0.756
28 N15 N N4 N Y N 0 -4.684 4.116 0.594
29 N17 N N5 N Y N 0 -1.395 2.755 0.713
30 N19 N N6 N N N 0 0.265 1.123 0.645
31 N30 N N7 N N N 0 4.824 -0.975 0.207
32 N33 N N8 N N N 0 7.706 -3.341 0.013
33 N35 N N9 N Y N 0 -1.974 0.536 0.343
34 N36 N N10 N Y N 0 -4.574 -2.522 -0.338
35 O28 O O1 N N N 0 3.116 0.564 0.604
36 O34 O O2 N N N 0 4.653 0.107 2.138
37 H1 H H1 N N N 0 0.884 2.91 1.551
38 H2 H H2 N N N 0 1.798 4.75 0.389
39 H3 H H3 N N N 0 2.449 5.781 -1.75
40 H4 H H4 N N N 0 2.698 4.386 -3.763
41 H5 H H5 N N N 0 2.304 1.959 -3.636
42 H6 H H6 N N N 0 1.658 0.927 -1.496
43 H7 H H7 N N N 0 -5.868 2.39 0.237
44 H8 H H8 N N N 0 -4.378 -5.547 0.289
45 H9 H H9 N N N 0 -5.205 -4.999 -1.189
46 H10 H H10 N N N 0 -3.522 -5.572 -1.271
47 H11 H H11 N N N 0 -0.205 -3.062 1.192
48 H12 H H12 N N N 0 0.817 -4.096 0.165
49 H13 H H13 N N N 0 0.12 -2.597 -0.495
50 H14 H H14 N N N 0 -2.412 -5.94 0.355
51 H15 H H15 N N N 0 -0.662 -6.048 0.661
52 H16 H H16 N N N 0 -1.683 -5.014 1.689
53 H17 H H17 N N N 0 -0.816 -3.905 -2.351
54 H18 H H18 N N N 0 -0.263 -5.463 -1.691
55 H19 H H19 N N N 0 -1.988 -5.21 -2.047
56 H20 H H20 N N N 0 -1.587 -1.355 0.112
57 H21 H H21 N N N 0 3.234 2.271 1.797
58 H22 H H22 N N N 0 2.206 0.967 2.437
59 H23 H H23 N N N 0 5.773 -2.278 1.549
60 H24 H H24 N N N 0 6.8 -0.974 0.909
61 H25 H H25 N N N 0 5.727 -3.341 -0.69
62 H26 H H26 N N N 0 6.754 -2.036 -1.331
63 H27 H H27 N N N 0 -5.143 0.063 -0.025
64 H28 H H28 N N N 0 -2.889 5.197 0.917
65 H29 H H29 N N N 0 0.524 0.194 0.541
66 H30 H H30 N N N 0 4.473 -1.136 -0.683
67 H31 H H31 N N N 0 7.522 -3.842 0.869
68 H32 H H32 N N N 0 8.051 -3.964 -0.703



WIU : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 C23 C C doub 1.38 N Y
2 C24 C25 C C sing 1.38 N Y
3 C23 C22 C C sing 1.38 N Y
4 C25 C26 C C doub 1.38 N Y
5 C22 C21 C C doub 1.38 N Y
6 C26 C21 C C sing 1.38 N Y
7 C21 C20 C C sing 1.51 N N
8 C27 C20 C C sing 1.53 N N
9 C27 O28 C O sing 1.45 N N
10 C07 C04 C C sing 1.53 N N
11 C20 N19 C N sing 1.46 N N
12 O34 C29 O C doub 1.21 N N
13 C06 C04 C C sing 1.53 N N
14 N19 C18 N C sing 1.38 N N
15 O28 C29 O C sing 1.35 N N
16 C04 C03 C C sing 1.51 N N
17 C04 C05 C C sing 1.53 N N
18 C29 N30 C N sing 1.35 N N
19 C18 N35 C N doub 1.33 N Y
20 C18 N17 C N sing 1.32 N Y
21 C03 C08 C C doub 1.35 N Y
22 C03 N02 C N sing 1.35 N Y
23 C08 C09 C C sing 1.4 N Y
24 N35 C11 N C sing 1.33 N Y
25 C32 C31 C C sing 1.53 N N
26 C32 N33 C N sing 1.47 N N
27 N30 C31 N C sing 1.47 N N
28 N17 C13 N C doub 1.33 N Y
29 N02 C01 N C sing 1.47 N N
30 N02 N36 N N sing 1.4 N Y
31 C09 N36 C N doub 1.31 N Y
32 C09 N10 C N sing 1.4 N N
33 C11 N10 C N sing 1.38 N N
34 C11 C12 C C doub 1.41 N Y
35 C13 C12 C C sing 1.41 N Y
36 C13 N14 C N sing 1.36 N Y
37 C12 C16 C C sing 1.41 N Y
38 N14 N15 N N sing 1.4 N Y
39 C16 N15 C N doub 1.3 N Y
40 C20 H1 C H sing 1.09 N N
41 C26 H2 C H sing 1.08 N N
42 C25 H3 C H sing 1.08 N N
43 C24 H4 C H sing 1.08 N N
44 C23 H5 C H sing 1.08 N N
45 C22 H6 C H sing 1.08 N N
46 C16 H7 C H sing 1.08 N N
47 C01 H8 C H sing 1.09 N N
48 C01 H9 C H sing 1.09 N N
49 C01 H10 C H sing 1.09 N N
50 C05 H11 C H sing 1.09 N N
51 C05 H12 C H sing 1.09 N N
52 C05 H13 C H sing 1.09 N N
53 C06 H14 C H sing 1.09 N N
54 C06 H15 C H sing 1.09 N N
55 C06 H16 C H sing 1.09 N N
56 C07 H17 C H sing 1.09 N N
57 C07 H18 C H sing 1.09 N N
58 C07 H19 C H sing 1.09 N N
59 C08 H20 C H sing 1.08 N N
60 C27 H21 C H sing 1.09 N N
61 C27 H22 C H sing 1.09 N N
62 C31 H23 C H sing 1.09 N N
63 C31 H24 C H sing 1.09 N N
64 C32 H25 C H sing 1.09 N N
65 C32 H26 C H sing 1.09 N N
66 N10 H27 N H sing 0.97 N N
67 N14 H28 N H sing 0.97 N N
68 N19 H29 N H sing 0.97 N N
69 N30 H30 N H sing 0.97 N N
70 N33 H31 N H sing 1.01 N N
71 N33 H32 N H sing 1.01 N N



WIU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WIU 8egm Open in New Window Bound ligand 8 1