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UOJ : Summary

Code

UOJ

One-letter code

X

Molecule name

(2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (non-preferred name)

Formula

C31 H39 N5 O5

Formal charge

0

Molecular weight

561.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5(C1C(NC(C(N4CCCC(C(NC(c3ccc2c(cc(C=CC(C(=O)O1)(C)C)cc2)n3)C)=O)N4)=O)C)=O)CCC5
SMILES CACTVS 3.385 C[CH]1NC(=O)[CH](OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C1=O)C5CCC5
SMILES OpenEye OEToolkits 2.0.7 CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C5CCC5)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1NC(=O)[C@@H](OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@](N4)C1=O)C5CCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C5CCC5)(C)C

IUPAC InChI

InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1

IUPAC InChI key

KKULOCXHXDLVMI-GUQAJDTPSA-N
UOJ

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-26

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned



UOJ : Atoms of Molecule

Total Number of Atoms: 80
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 -0.009 -3.579 1.331
2 C02 C C2 N N N 0 -1.061 -4.422 2.07
3 C03 C C3 N N N 0 -0.763 -2.336 1.83
4 C04 C C4 N N N 0 3.63 -3.018 -0.781
5 C05 C C5 N Y N 0 3.541 4.724 0.497
6 C06 C C6 N Y N 0 2.228 5.097 0.581
7 C07 C C7 N Y N 0 1.226 4.149 0.407
8 C09 C C8 N N N 0 -4.36 2.886 -1.153
9 C10 C C9 N N N 0 -5.381 1.782 -1.423
10 C11 C C10 N N N 0 -4.708 0.408 -1.49
11 C14 C C11 S N N 0 -3.108 2.306 -0.499
12 C15 C C12 N N N 0 -2.307 3.373 0.195
13 C17 C C13 R N N 0 -0.223 4.565 0.506
14 C18 C C14 N N N 0 -3.741 -1.052 0.244
15 C19 C C15 S N N 0 -3.531 -2.258 -0.624
16 C22 C C16 N N N 0 -1.237 -3.017 -0.751
17 C23 C C17 S N N 0 -0.045 -3.749 -0.19
18 C26 C C18 N N N 0 2.339 -3.593 -0.251
19 C28 C C19 N N N 0 -4.804 -3.107 -0.644
20 C30 C C20 N N N 0 3.549 -1.517 -0.732
21 C31 C C21 N N N 0 4.602 -0.762 -0.441
22 C32 C C22 N Y N 0 3.835 3.371 0.242
23 C33 C C23 N Y N 0 2.762 2.461 0.069
24 C34 C C24 N Y N 0 3.043 1.112 -0.18
25 C35 C C25 N Y N 0 4.361 0.682 -0.222
26 C36 C C26 N Y N 0 5.415 1.591 -0.061
27 C37 C C27 N Y N 0 5.16 2.91 0.161
28 C38 C C28 N N N 0 -0.418 5.938 -0.141
29 C39 C C29 N N N 0 4.798 -3.5 0.082
30 C40 C C30 N N N 0 3.838 -3.474 -2.227
31 C41 C C31 N N N 0 -1.269 -3.209 2.993
32 N08 N N1 N Y N 0 1.498 2.891 0.156
33 N12 N N2 S N N 0 -3.998 0.164 -0.229
34 N13 N N3 N N N 0 -3.503 1.259 0.468
35 N16 N N4 N N N 0 -1.014 3.545 -0.224
36 N21 N N5 N N N 0 -2.412 -3.048 -0.057
37 O20 O O1 N N N 0 -3.673 -1.195 1.446
38 O24 O O2 N N N 0 -1.154 -2.412 -1.798
39 O25 O O3 N N N 0 1.166 -3.193 -0.771
40 O27 O O4 N N N 0 2.359 -4.411 0.638
41 O29 O O5 N N N 0 -2.783 4.049 1.082
42 H1 H H1 N N N 0 0.996 -3.675 1.743
43 H2 H H2 N N N 0 -1.933 -4.662 1.461
44 H3 H H3 N N N 0 -0.647 -5.292 2.579
45 H4 H H4 N N N 0 -0.109 -1.524 2.146
46 H5 H H5 N N N 0 -1.554 -2.006 1.156
47 H6 H H6 N N N 0 4.332 5.449 0.623
48 H7 H H7 N N N 0 1.97 6.126 0.782
49 H8 H H8 N N N 0 -4.087 3.363 -2.094
50 H9 H H9 N N N 0 -4.803 3.628 -0.488
51 H10 H H10 N N N 0 -6.122 1.778 -0.624
52 H11 H H11 N N N 0 -5.88 1.982 -2.372
53 H12 H H12 N N N 0 -5.465 -0.362 -1.638
54 H13 H H13 N N N 0 -4.0 0.389 -2.319
55 H17 H H17 N N N 0 -0.116 -4.808 -0.437
56 H14 H H14 N N N 0 -2.487 1.836 -1.27
57 H15 H H15 N N N 0 -0.53 4.6 1.552
58 H16 H H16 N N N 0 -3.282 -1.944 -1.637
59 H18 H H18 N N N 0 -5.629 -2.516 -1.041
60 H19 H H19 N N N 0 -4.647 -3.982 -1.275
61 H20 H H20 N N N 0 -5.042 -3.429 0.37
62 H21 H H21 N N N 0 2.607 -1.031 -0.963
63 H22 H H22 N N N 0 5.576 -1.188 -0.298
64 H23 H H23 N N N 0 2.237 0.41 -0.339
65 H24 H H24 N N N 0 6.436 1.244 -0.112
66 H25 H H25 N N N 0 5.979 3.605 0.275
67 H26 H H26 N N N 0 -0.13 5.889 -1.191
68 H27 H H27 N N N 0 -1.465 6.23 -0.065
69 H28 H H28 N N N 0 0.202 6.673 0.372
70 H29 H H29 N N N 0 4.847 -4.588 0.052
71 H30 H H30 N N N 0 5.729 -3.084 -0.302
72 H31 H H31 N N N 0 4.65 -3.171 1.11
73 H32 H H32 N N N 0 3.008 -3.126 -2.841
74 H33 H H33 N N N 0 4.771 -3.057 -2.608
75 H34 H H34 N N N 0 3.885 -4.562 -2.261
76 H35 H H35 N N N 0 -2.313 -3.031 3.252
77 H36 H H36 N N N 0 -0.61 -3.203 3.861
78 H37 H H37 N N N 0 -4.186 1.61 1.122
79 H38 H H38 N N N 0 -0.638 3.029 -0.954
80 H39 H H39 N N N 0 -2.51 -3.558 0.762



UOJ : Chemical Bonds

Total Number of Bonds: 84
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 C41 C C sing 1.54 N N
2 C02 C01 C C sing 1.54 N N
3 C03 C41 C C sing 1.54 N N
4 C03 C01 C C sing 1.54 N N
5 C01 C23 C C sing 1.53 N N
6 O24 C22 O C doub 1.21 N N
7 C39 C04 C C sing 1.53 N N
8 C23 O25 C O sing 1.45 N N
9 C23 C22 C C sing 1.51 N N
10 O25 C26 O C sing 1.34 N N
11 C22 N21 C N sing 1.36 N N
12 C11 N12 C N sing 1.47 N N
13 C11 C10 C C sing 1.53 N N
14 C30 C04 C C sing 1.5 N N
15 C30 C31 C C doub 1.33 E N
16 C37 C36 C C doub 1.36 N Y
17 C37 C32 C C sing 1.41 N Y
18 C04 C26 C C sing 1.51 N N
19 C04 C40 C C sing 1.53 N N
20 N12 N13 N N sing 1.39 N N
21 N12 C18 N C sing 1.33 N N
22 C36 C35 C C sing 1.4 N Y
23 C26 O27 C O doub 1.21 N N
24 N13 C14 N C sing 1.48 N N
25 O29 C15 O C doub 1.21 N N
26 O20 C18 O C doub 1.21 N N
27 N21 C19 N C sing 1.48 N N
28 C18 C19 C C sing 1.5 N N
29 C10 C09 C C sing 1.53 N N
30 C09 C14 C C sing 1.53 N N
31 C05 C32 C C doub 1.41 N Y
32 C05 C06 C C sing 1.37 N Y
33 C32 C33 C C sing 1.42 N Y
34 C19 C28 C C sing 1.53 N N
35 C35 C31 C C sing 1.48 N N
36 C35 C34 C C doub 1.39 N Y
37 C14 C15 C C sing 1.5 N N
38 C15 N16 C N sing 1.37 N N
39 C06 C07 C C doub 1.39 N Y
40 C33 C34 C C sing 1.4 N Y
41 C33 N08 C N doub 1.34 N Y
42 C07 N08 C N sing 1.31 N Y
43 C07 C17 C C sing 1.51 N N
44 N16 C17 N C sing 1.48 N N
45 C17 C38 C C sing 1.53 N N
46 C01 H1 C H sing 1.09 N N
47 C02 H2 C H sing 1.09 N N
48 C02 H3 C H sing 1.09 N N
49 C03 H4 C H sing 1.09 N N
50 C03 H5 C H sing 1.09 N N
51 C05 H6 C H sing 1.08 N N
52 C06 H7 C H sing 1.08 N N
53 C09 H8 C H sing 1.09 N N
54 C09 H9 C H sing 1.09 N N
55 C10 H10 C H sing 1.09 N N
56 C10 H11 C H sing 1.09 N N
57 C11 H12 C H sing 1.09 N N
58 C11 H13 C H sing 1.09 N N
59 C14 H14 C H sing 1.1 N N
60 C17 H15 C H sing 1.09 N N
61 C19 H16 C H sing 1.09 N N
62 C23 H17 C H sing 1.09 N N
63 C28 H18 C H sing 1.09 N N
64 C28 H19 C H sing 1.09 N N
65 C28 H20 C H sing 1.09 N N
66 C30 H21 C H sing 1.08 N N
67 C31 H22 C H sing 1.07 N N
68 C34 H23 C H sing 1.08 N N
69 C36 H24 C H sing 1.08 N N
70 C37 H25 C H sing 1.08 N N
71 C38 H26 C H sing 1.09 N N
72 C38 H27 C H sing 1.09 N N
73 C38 H28 C H sing 1.09 N N
74 C39 H29 C H sing 1.09 N N
75 C39 H30 C H sing 1.09 N N
76 C39 H31 C H sing 1.09 N N
77 C40 H32 C H sing 1.09 N N
78 C40 H33 C H sing 1.09 N N
79 C40 H34 C H sing 1.09 N N
80 C41 H35 C H sing 1.09 N N
81 C41 H36 C H sing 1.09 N N
82 N13 H37 N H sing 1.01 N N
83 N16 H38 N H sing 0.97 N N
84 N21 H39 N H sing 0.97 N N



UOJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UOJ 6x4q Open in New Window Bound ligand 1 1