Chemical Components in the PDB

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WXT : Summary

Code

WXT

One-letter code

X

Molecule name

1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
OpenEye OEToolkits 2.0.7 1-methyl-~{N}-[(2~{S})-3-methyl-2-(9~{H}-purin-6-ylamino)butyl]cyclobutane-1-carboxamide

Formula

C16 H24 N6 O

Formal charge

0

Molecular weight

316.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2

IUPAC InChI

InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1

IUPAC InChI key

RZITUVZKCFWKQP-LLVKDONJSA-N
WXT

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-21

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned



WXT : 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 C18 C C1 N N N 0 5.245 1.45 -0.278
2 C16 C C2 N N N 0 3.188 -0.052 -0.349
3 C17 C C3 N N N 0 3.772 1.256 0.12
4 C14 C C4 N N N 0 1.337 -1.626 -0.527
5 C12 C C5 N Y N 0 -3.528 -0.377 1.808
6 C10 C C6 N Y N 0 -3.864 1.379 0.364
7 C20 C C7 N N N 0 4.252 1.227 1.581
8 C19 C C8 N N N 0 5.612 0.752 1.042
9 C01 C C9 N N N 0 -2.214 -3.083 -0.22
10 C02 C C10 N N N 0 -0.753 -2.988 -0.664
11 C03 C C11 S N N 0 -0.124 -1.72 -0.083
12 C05 C C12 N Y N 0 -1.998 -0.125 0.098
13 C06 C C13 N Y N 0 -2.714 0.999 -0.349
14 C08 C C14 N Y N 0 -3.533 2.75 -1.331
15 C21 C C15 N N N 0 2.884 2.457 -0.212
16 C23 C C16 N N N 0 0.013 -4.214 -0.162
17 N04 N N1 N N N 0 -0.858 -0.547 -0.563
18 N07 N N2 N Y N 0 -2.569 1.877 -1.37
19 N09 N N3 N Y N 0 -4.358 2.486 -0.279
20 N11 N N4 N Y N 0 -4.23 0.669 1.426
21 N13 N N5 N Y N 0 -2.441 -0.772 1.171
22 N15 N N6 N N N 0 1.905 -0.355 -0.071
23 O22 O O1 N N N 0 3.873 -0.831 -0.977
24 H182 H H1 N N N 0 5.536 0.888 -1.165
25 H181 H H2 N N N 0 5.552 2.495 -0.318
26 H142 H H3 N N N 0 1.902 -2.452 -0.096
27 H141 H H4 N N N 0 1.39 -1.678 -1.615
28 H121 H H5 N N N 0 -3.85 -0.929 2.678
29 H202 H H6 N N N 0 4.287 2.211 2.048
30 H201 H H7 N N N 0 3.74 0.486 2.194
31 H192 H H8 N N N 0 5.692 -0.332 0.955
32 H191 H H9 N N N 0 6.464 1.201 1.552
33 H012 H H10 N N N 0 -2.261 -3.12 0.869
34 H011 H H11 N N N 0 -2.76 -2.21 -0.577
35 H013 H H12 N N N 0 -2.662 -3.986 -0.634
36 H021 H H13 N N N 0 -0.706 -2.951 -1.752
37 H031 H H14 N N N 0 -0.171 -1.758 1.006
38 H081 H H15 N N N 0 -3.66 3.565 -2.029
39 H212 H H16 N N N 0 2.909 2.641 -1.286
40 H211 H H17 N N N 0 1.86 2.247 0.097
41 H213 H H18 N N N 0 3.25 3.336 0.317
42 H232 H H19 N N N 0 -0.435 -5.117 -0.576
43 H233 H H20 N N N 0 1.054 -4.147 -0.479
44 H231 H H21 N N N 0 -0.034 -4.251 0.926
45 H041 H H22 N N N 0 -0.544 -0.065 -1.345
46 H091 H H24 N N N 0 -5.15 2.989 -0.03
47 H151 H H25 N N N 0 1.357 0.269 0.431



WXT : 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 C12 N11 C N doub 1.32 N Y
2 C12 N13 C N sing 1.32 N Y
3 N11 C10 N C sing 1.33 N Y
4 N13 C05 N C doub 1.33 N Y
5 C10 N09 C N sing 1.37 N Y
6 C10 C06 C C doub 1.41 N Y
7 N09 C08 N C sing 1.36 N Y
8 C05 C06 C C sing 1.41 N Y
9 C05 N04 C N sing 1.38 N N
10 C01 C02 C C sing 1.53 N N
11 C06 N07 C N sing 1.35 N Y
12 C08 N07 C N doub 1.3 N Y
13 N04 C03 N C sing 1.46 N N
14 C03 C02 C C sing 1.53 N N
15 C03 C14 C C sing 1.53 N N
16 C02 C23 C C sing 1.53 N N
17 C18 C17 C C sing 1.54 N N
18 C18 C19 C C sing 1.54 N N
19 C21 C17 C C sing 1.53 N N
20 N15 C14 N C sing 1.46 N N
21 N15 C16 N C sing 1.35 N N
22 C17 C16 C C sing 1.51 N N
23 C17 C20 C C sing 1.54 N N
24 C19 C20 C C sing 1.54 N N
25 C16 O22 C O doub 1.21 N N
26 C18 H182 C H sing 1.09 N N
27 C18 H181 C H sing 1.09 N N
28 C14 H142 C H sing 1.09 N N
29 C14 H141 C H sing 1.09 N N
30 C12 H121 C H sing 1.08 N N
31 C20 H202 C H sing 1.09 N N
32 C20 H201 C H sing 1.09 N N
33 C19 H192 C H sing 1.09 N N
34 C19 H191 C H sing 1.09 N N
35 C01 H012 C H sing 1.09 N N
36 C01 H011 C H sing 1.09 N N
37 C01 H013 C H sing 1.09 N N
38 C02 H021 C H sing 1.09 N N
39 C03 H031 C H sing 1.09 N N
40 C08 H081 C H sing 1.08 N N
41 C21 H212 C H sing 1.09 N N
42 C21 H211 C H sing 1.09 N N
43 C21 H213 C H sing 1.09 N N
44 C23 H232 C H sing 1.09 N N
45 C23 H233 C H sing 1.09 N N
46 C23 H231 C H sing 1.09 N N
47 N04 H041 N H sing 0.97 N N
48 N09 H091 N H sing 0.97 N N
49 N15 H151 N H sing 0.97 N N



WXT : Used in PDB Entries

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