Chemical Components in the PDB

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BWQ : Summary

Code

BWQ

One-letter code

X

Molecule name

~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

Formula

C30 H41 N3 O5

Formal charge

0

Molecular weight

523.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1

IUPAC InChI key

MVNIRJAHJUCHLD-HVCNVCAESA-N
BWQ

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-27

Last modified at

2018-04-06

Status

Released

Obsoleted

Not Assigned



BWQ : Atoms of Molecule

Total Number of Atoms: 79
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 0.499 1.103 3.471
2 C02 C C2 N N N 0 -0.142 0.294 2.341
3 C03 C C3 N N N 0 0.743 0.37 1.095
4 C04 C C4 N N N 0 -0.286 -1.165 2.776
5 C05 C C5 S N N 0 -0.52 -2.043 1.545
6 C06 C C6 N Y N 0 -1.596 -1.433 0.675
7 C08 C C7 N Y N 0 -3.52 -0.497 0.019
8 C09 C C8 N Y N 0 -4.789 0.068 -0.089
9 C10 C C9 N Y N 0 -5.197 0.455 -1.358
10 C12 C C10 N N N 0 -7.275 1.039 -0.361
11 C13 C C11 N N N 0 -8.757 1.12 -0.784
12 C14 C C12 N N N 0 -9.453 2.045 0.229
13 C15 C C13 N N N 0 -8.371 2.494 1.232
14 C16 C C14 N N N 0 -7.039 2.334 0.455
15 C17 C C15 N Y N 0 -4.389 0.293 -2.477
16 C18 C C16 N Y N 0 -3.135 -0.26 -2.395
17 C19 C C17 N Y N 0 -2.7 -0.657 -1.127
18 C20 C C18 N Y N 0 -1.468 -1.261 -0.658
19 C21 C C19 N N N 0 -0.248 -1.637 -1.458
20 C22 C C20 S N N 0 0.606 -2.612 -0.635
21 C23 C C21 N N N 0 1.944 -2.775 -1.281
22 C26 C C22 S N N 0 3.197 -1.817 0.603
23 C27 C C23 N N N 0 3.786 -0.411 0.47
24 C28 C C24 N N N 0 5.221 -0.506 -0.049
25 C29 C C25 N N N 0 5.801 0.879 -0.181
26 C32 C C26 N N N 0 7.551 2.403 -0.723
27 C33 C C27 N N N 0 8.991 2.388 -1.24
28 C34 C C28 N N N 0 7.511 3.064 0.656
29 C35 C C29 N N N 0 6.67 3.193 -1.693
30 C36 C C30 N N N 0 1.869 -1.725 1.281
31 N07 N N1 N Y N 0 -2.821 -0.977 1.089
32 N25 N N2 N N N 0 3.095 -2.413 -0.718
33 N38 N N3 N N N 0 0.715 -2.115 0.736
34 O11 O O1 N N N 0 -6.428 1.011 -1.512
35 O24 O O2 N N N 0 1.983 -3.269 -2.388
36 O30 O O3 N N N 0 5.134 1.843 0.111
37 O31 O O4 N N N 0 7.058 1.041 -0.622
38 O37 O O5 N N N 0 1.838 -1.266 2.404
39 H1 H H1 N N N 0 0.601 2.143 3.161
40 H2 H H2 N N N 0 -0.132 1.049 4.359
41 H3 H H3 N N N 0 1.483 0.692 3.698
42 H4 H H4 N N N 0 -1.126 0.705 2.113
43 H5 H H5 N N N 0 0.619 1.344 0.621
44 H6 H H6 N N N 0 1.786 0.235 1.381
45 H7 H H7 N N N 0 0.453 -0.414 0.395
46 H8 H H8 N N N 0 0.624 -1.485 3.283
47 H9 H H9 N N N 0 -1.133 -1.26 3.456
48 H10 H H10 N N N 0 -0.818 -3.045 1.856
49 H11 H H11 N N N 0 -5.425 0.198 0.774
50 H12 H H12 N N N 0 -7.103 0.16 0.26
51 H13 H H13 N N N 0 -8.837 1.538 -1.787
52 H14 H H14 N N N 0 -9.208 0.127 -0.756
53 H15 H H15 N N N 0 -9.871 2.912 -0.282
54 H16 H H16 N N N 0 -10.243 1.502 0.749
55 H17 H H17 N N N 0 -8.524 3.535 1.518
56 H18 H H18 N N N 0 -8.376 1.851 2.113
57 H19 H H19 N N N 0 -6.202 2.214 1.143
58 H20 H H20 N N N 0 -6.876 3.183 -0.21
59 H21 H H21 N N N 0 -4.758 0.612 -3.44
60 H22 H H22 N N N 0 -2.514 -0.383 -3.27
61 H23 H H23 N N N 0 -0.555 -2.116 -2.388
62 H24 H H24 N N N 0 0.333 -0.742 -1.681
63 H25 H H25 N N N 0 0.107 -3.58 -0.608
64 H26 H H26 N N N 0 3.865 -2.423 1.215
65 H27 H H27 N N N 0 3.184 0.17 -0.229
66 H28 H H28 N N N 0 3.783 0.078 1.444
67 H29 H H29 N N N 0 5.823 -1.087 0.65
68 H30 H H30 N N N 0 5.224 -0.995 -1.024
69 H31 H H31 N N N 0 9.619 1.825 -0.549
70 H32 H H32 N N N 0 9.019 1.917 -2.222
71 H33 H H33 N N N 0 9.361 3.411 -1.316
72 H34 H H34 N N N 0 7.88 4.087 0.58
73 H35 H H35 N N N 0 6.485 3.075 1.024
74 H36 H H36 N N N 0 8.139 2.501 1.347
75 H37 H H37 N N N 0 7.039 4.216 -1.769
76 H38 H H38 N N N 0 6.698 2.723 -2.675
77 H39 H H39 N N N 0 5.644 3.204 -1.325
78 H40 H H40 N N N 0 -3.143 -0.994 2.004
79 H41 H H41 N N N 0 3.913 -2.556 -1.219



BWQ : Chemical Bonds

Total Number of Bonds: 83
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C14 C C sing 1.54 N N
2 C15 C16 C C sing 1.55 N N
3 C14 C13 C C sing 1.54 N N
4 C16 C12 C C sing 1.55 N N
5 C13 C12 C C sing 1.54 N N
6 C12 O11 C O sing 1.43 N N
7 O11 C10 O C sing 1.36 N N
8 C10 C09 C C doub 1.39 N Y
9 C10 C17 C C sing 1.39 N Y
10 C09 C08 C C sing 1.39 N Y
11 C17 C18 C C doub 1.37 N Y
12 C08 N07 C N sing 1.37 N Y
13 C08 C19 C C doub 1.42 N Y
14 C18 C19 C C sing 1.4 N Y
15 N07 C06 N C sing 1.37 N Y
16 C19 C20 C C sing 1.45 N Y
17 C01 C02 C C sing 1.53 N N
18 C02 C03 C C sing 1.53 N N
19 C02 C04 C C sing 1.53 N N
20 C06 C20 C C doub 1.35 N Y
21 C06 C05 C C sing 1.51 N N
22 C20 C21 C C sing 1.51 N N
23 C05 C04 C C sing 1.53 N N
24 C05 N38 C N sing 1.48 N N
25 C21 C22 C C sing 1.54 N N
26 N38 C22 N C sing 1.46 N N
27 N38 C36 N C sing 1.33 N N
28 C22 C23 C C sing 1.49 N N
29 O37 C36 O C doub 1.21 N N
30 C36 C26 C C sing 1.49 N N
31 C23 O24 C O doub 1.21 N N
32 C23 N25 C N sing 1.33 N N
33 C26 N25 C N sing 1.45 N N
34 C26 C27 C C sing 1.53 N N
35 C27 C28 C C sing 1.53 N N
36 C28 C29 C C sing 1.51 N N
37 C35 C32 C C sing 1.53 N N
38 O31 C29 O C sing 1.34 N N
39 O31 C32 O C sing 1.45 N N
40 C33 C32 C C sing 1.53 N N
41 C29 O30 C O doub 1.21 N N
42 C32 C34 C C sing 1.53 N N
43 C01 H1 C H sing 1.09 N N
44 C01 H2 C H sing 1.09 N N
45 C01 H3 C H sing 1.09 N N
46 C02 H4 C H sing 1.09 N N
47 C03 H5 C H sing 1.09 N N
48 C03 H6 C H sing 1.09 N N
49 C03 H7 C H sing 1.09 N N
50 C04 H8 C H sing 1.09 N N
51 C04 H9 C H sing 1.09 N N
52 C05 H10 C H sing 1.09 N N
53 C09 H11 C H sing 1.08 N N
54 C12 H12 C H sing 1.09 N N
55 C13 H13 C H sing 1.09 N N
56 C13 H14 C H sing 1.09 N N
57 C14 H15 C H sing 1.09 N N
58 C14 H16 C H sing 1.09 N N
59 C15 H17 C H sing 1.09 N N
60 C15 H18 C H sing 1.09 N N
61 C16 H19 C H sing 1.09 N N
62 C16 H20 C H sing 1.09 N N
63 C17 H21 C H sing 1.08 N N
64 C18 H22 C H sing 1.08 N N
65 C21 H23 C H sing 1.09 N N
66 C21 H24 C H sing 1.09 N N
67 C22 H25 C H sing 1.09 N N
68 C26 H26 C H sing 1.09 N N
69 C27 H27 C H sing 1.09 N N
70 C27 H28 C H sing 1.09 N N
71 C28 H29 C H sing 1.09 N N
72 C28 H30 C H sing 1.09 N N
73 C33 H31 C H sing 1.09 N N
74 C33 H32 C H sing 1.09 N N
75 C33 H33 C H sing 1.09 N N
76 C34 H34 C H sing 1.09 N N
77 C34 H35 C H sing 1.09 N N
78 C34 H36 C H sing 1.09 N N
79 C35 H37 C H sing 1.09 N N
80 C35 H38 C H sing 1.09 N N
81 C35 H39 C H sing 1.09 N N
82 N07 H40 N H sing 0.97 N N
83 N25 H41 N H sing 0.97 N N



BWQ : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
BWQ 6eti Open in New Window Bound ligand 2 1
BWQ 6ffc Open in New Window Bound ligand 2 1
BWQ 6hij Open in New Window Bound ligand 2 1
BWQ 8q7b Open in New Window Bound ligand 2 1