Chemical Components in the PDB

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PWC : Summary

Code

PWC

One-letter code

X

Molecule name

[(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate

Formula

C37 H44 Cl N5 O9

Formal charge

0

Molecular weight

738.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C]4(C)O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5
SMILES OpenEye OEToolkits 2.0.7 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N-])C)C)OC)(NC(=O)O2)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5C[C@@]1(O)NC(=O)O5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H](C4([C@H]1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N-])C)\C)OC)(NC(=O)O2)O

IUPAC InChI

InChI=1S/C37H44ClN5O9/c1-21-8-7-9-29(49-6)37(47)20-28(50-35(46)41-37)22(2)33-36(3,52-33)30(51-34(45)25-12-10-23(11-13-25)14-15-40-42-39)19-31(44)43(4)26-17-24(16-21)18-27(48-5)32(26)38/h7-13,17-18,22,28-30,33,47H,14-16,19-20H2,1-6H3,(H,41,46)/b9-7+,21-8+/t22-,28+,29-,30+,33+,36+,37+/m1/s1

IUPAC InChI key

DJSVVZJDEHZVOP-YZSAATMKSA-N
PWC

wwPDB Information

Atom count

96 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-05

Last modified at

2023-08-18

Status

Released

Obsoleted

Not Assigned



PWC : Atoms of Molecule

Total Number of Atoms: 96
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -2.334 0.831 1.769
2 C14 C C2 S N N 0 4.255 -1.281 0.894
3 C7 C C6 N N N 0 -2.179 -1.282 3.113
4 C5 C C3 N Y N 0 -3.082 1.822 1.151
5 C6 C C4 N Y N 0 -4.469 1.765 1.173
6 C11 C C5 N N N 0 1.497 -2.035 2.359
7 C8 C C7 N N N 0 -0.914 -1.609 2.357
8 C9 C C8 N N N 0 -0.95 -1.835 0.87
9 C10 C C9 N N N 0 0.23 -1.684 3.018
10 C12 C C10 N N N 0 2.619 -1.459 2.78
11 C13 C C11 R N N 0 3.958 -1.903 2.254
12 C3 C C12 N Y N 0 -2.967 -0.213 2.415
13 C2 C C16 N Y N 0 -4.351 -0.279 2.425
14 C1 C C13 N Y N 0 -5.103 0.711 1.814
15 C17 C C14 N N N 0 6.403 -0.554 -0.038
16 C19 C C15 S N N 0 4.497 0.854 -0.362
17 C20 C C17 N N N 0 3.959 0.218 0.919
18 C22 C C18 R N N 0 4.237 2.364 -0.344
19 C23 C C19 S N N 0 3.1 2.696 -1.314
20 C24 C C20 N N N 0 5.506 3.105 -0.773
21 C25 C C21 R N N 0 2.04 3.676 -0.859
22 C26 C C22 S N N 0 0.594 3.445 -1.305
23 C27 C C23 N N N 0 -0.355 3.983 -0.24
24 C28 C C24 N N N 0 -1.087 2.837 0.418
25 C35 C C25 N N N 0 -3.21 4.027 -0.063
26 C36 C C26 N N N 0 -7.046 -0.47 2.511
27 C37 C C27 N N N 0 4.408 -4.014 3.298
28 C38 C C28 N N N 0 2.191 4.291 0.534
29 C39 C C29 N N N 0 -0.547 1.664 -2.411
30 C45 C C30 N Y N 0 -0.834 0.235 -2.65
31 C46 C C31 N Y N 0 -1.777 -0.141 -3.608
32 C47 C C32 N Y N 0 -2.04 -1.477 -3.826
33 C48 C C33 N Y N 0 -1.371 -2.445 -3.097
34 C49 C C34 N Y N 0 -0.435 -2.08 -2.146
35 C50 C C35 N Y N 0 -0.158 -0.747 -1.922
36 C51 C C36 N N N 0 -1.669 -3.903 -3.335
37 C52 C C37 N N N 0 -2.806 -4.348 -2.414
38 N16 N N1 N N N 0 5.665 -1.495 0.563
39 N31 N N2 N N N 0 -2.452 2.905 0.496
40 N53 N N3 N N N 0 -3.096 -5.766 -2.646
41 N54 N N4 N N N 1 -2.994 -6.505 -1.805
42 N55 N N5 N N N -1 -2.893 -7.244 -0.964
43 O15 O O1 N N N 0 3.961 -3.327 2.127
44 O18 O O2 N N N 0 5.917 0.612 -0.48
45 O21 O O3 N N N 0 7.588 -0.772 -0.193
46 O29 O O4 N N N 0 3.018 4.021 -1.829
47 O30 O O5 N N N 0 0.364 2.023 -1.486
48 O32 O O6 N N N 0 -0.483 1.885 0.863
49 O34 O O7 N N N 0 -6.461 0.643 1.833
50 O41 O O8 N N N 0 -1.133 2.516 -3.049
51 O42 O O9 N N N 0 3.443 -1.909 -0.102
52 CL33 CL CL1 N N N 0 -5.405 3.007 0.402
53 H1 H H1 N N N 0 -1.256 0.874 1.741
54 H2 H H2 N N N 0 1.53 -2.771 1.576
55 H3 H H3 N N N 0 -2.789 -2.181 3.194
56 H4 H H4 N N N 0 -1.918 -0.937 4.114
57 H6 H H6 N N N 0 -0.793 -0.887 0.355
58 H11 H H11 N N N 0 2.571 -0.652 3.504
59 H7 H H7 N N N 0 -0.163 -2.536 0.59
60 H8 H H8 N N N 0 -1.919 -2.246 0.588
61 H12 H H12 N N N 0 4.734 -1.607 2.959
62 H13 H H13 N N N 0 3.988 0.414 -1.221
63 H14 H H14 N N N 0 -4.845 -1.102 2.92
64 H15 H H15 N N N 0 2.882 0.377 0.981
65 H16 H H16 N N N 0 4.445 0.672 1.783
66 H17 H H17 N N N 0 3.958 2.673 0.663
67 H18 H H18 N N N 0 2.769 1.873 -1.95
68 H19 H H19 N N N 0 5.784 2.796 -1.78
69 H20 H H20 N N N 0 5.321 4.179 -0.76
70 H21 H H21 N N N 0 6.316 2.867 -0.083
71 H22 H H22 N N N 0 0.417 3.966 -2.246
72 H23 H H23 N N N 0 0.216 4.527 0.512
73 H24 H H24 N N N 0 -1.076 4.656 -0.703
74 H25 H H25 N N N 0 -3.844 4.459 0.711
75 H26 H H26 N N N 0 -2.519 4.785 -0.432
76 H27 H H27 N N N 0 -3.832 3.671 -0.885
77 H28 H H28 N N N 0 -8.132 -0.403 2.451
78 H29 H H29 N N N 0 -6.713 -1.397 2.043
79 H30 H H30 N N N 0 -6.738 -0.461 3.557
80 H31 H H31 N N N 0 5.428 -3.709 3.532
81 H32 H H32 N N N 0 3.755 -3.767 4.135
82 H33 H H33 N N N 0 4.381 -5.089 3.121
83 H34 H H34 N N N 0 3.243 4.508 0.723
84 H35 H H35 N N N 0 1.615 5.214 0.587
85 H36 H H36 N N N 0 1.824 3.589 1.283
86 H37 H H37 N N N 0 -2.301 0.613 -4.177
87 H38 H H38 N N N 0 -2.77 -1.769 -4.567
88 H39 H H39 N N N 0 0.083 -2.84 -1.581
89 H40 H H40 N N N 0 0.573 -0.463 -1.18
90 H41 H H41 N N N 0 -1.965 -4.048 -4.374
91 H42 H H42 N N N 0 -0.778 -4.495 -3.125
92 H43 H H43 N N N 0 -2.51 -4.203 -1.375
93 H44 H H44 N N N 0 -3.697 -3.757 -2.624
94 H45 H H45 N N N 0 6.077 -2.344 0.786
95 H47 H H47 N N N 0 3.582 -2.863 -0.178
96 H5 H H5 N N N 0 0.235 -1.487 4.088



PWC : Chemical Bonds

Total Number of Bonds: 100
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C52 N53 C N sing 1.47 N N
2 C52 C51 C C sing 1.53 N N
3 N53 N54 N N doub 1.12 N N
4 N54 N55 N N doub 1.12 N N
5 C51 C48 C C sing 1.51 N N
6 C37 O15 C O sing 1.43 N N
7 C48 C49 C C doub 1.38 N Y
8 C48 C47 C C sing 1.38 N Y
9 C49 C50 C C sing 1.38 N Y
10 O15 C13 O C sing 1.43 N N
11 C47 C46 C C doub 1.38 N Y
12 C12 C13 C C sing 1.51 N N
13 C12 C11 C C doub 1.33 E N
14 C10 C11 C C sing 1.47 N N
15 C10 C8 C C doub 1.32 E N
16 C7 C8 C C sing 1.51 N N
17 C7 C3 C C sing 1.5 N N
18 C13 C14 C C sing 1.52 N N
19 C8 C9 C C sing 1.5 N N
20 C50 C45 C C doub 1.4 N Y
21 C46 C45 C C sing 1.4 N Y
22 C45 C39 C C sing 1.48 N N
23 O42 C14 O C sing 1.43 N N
24 C3 C2 C C doub 1.39 N Y
25 C3 C4 C C sing 1.38 N Y
26 C14 N16 C N sing 1.46 N N
27 C14 C20 C C sing 1.53 N N
28 N16 C17 N C sing 1.34 N N
29 C2 C1 C C sing 1.39 N Y
30 C4 C5 C C doub 1.39 N Y
31 O21 C17 O C doub 1.21 N N
32 C17 O18 C O sing 1.34 N N
33 C20 C19 C C sing 1.53 N N
34 C39 O30 C O sing 1.35 N N
35 C39 O41 C O doub 1.22 N N
36 C1 O34 C O sing 1.36 N N
37 C1 C6 C C doub 1.39 N Y
38 O30 C26 O C sing 1.45 N N
39 C5 C6 C C sing 1.39 N Y
40 C5 N31 C N sing 1.41 N N
41 C36 O34 C O sing 1.43 N N
42 C35 N31 C N sing 1.46 N N
43 C6 CL33 C CL sing 1.74 N N
44 C19 O18 C O sing 1.45 N N
45 C19 C22 C C sing 1.53 N N
46 N31 C28 N C sing 1.37 N N
47 C38 C25 C C sing 1.53 N N
48 C26 C25 C C sing 1.53 N N
49 C26 C27 C C sing 1.52 N N
50 C28 C27 C C sing 1.51 N N
51 C28 O32 C O doub 1.21 N N
52 C25 C23 C C sing 1.51 N N
53 C25 O29 C O sing 1.42 N N
54 C22 C23 C C sing 1.53 N N
55 C22 C24 C C sing 1.53 N N
56 C23 O29 C O sing 1.42 N N
57 C4 H1 C H sing 1.08 N N
58 C11 H2 C H sing 1.08 N N
59 C7 H3 C H sing 1.09 N N
60 C7 H4 C H sing 1.09 N N
61 C9 H6 C H sing 1.09 N N
62 C9 H7 C H sing 1.09 N N
63 C9 H8 C H sing 1.09 N N
64 C12 H11 C H sing 1.09 N N
65 C13 H12 C H sing 1.09 N N
66 C19 H13 C H sing 1.09 N N
67 C2 H14 C H sing 1.08 N N
68 C20 H15 C H sing 1.09 N N
69 C20 H16 C H sing 1.09 N N
70 C22 H17 C H sing 1.09 N N
71 C23 H18 C H sing 1.09 N N
72 C24 H19 C H sing 1.09 N N
73 C24 H20 C H sing 1.09 N N
74 C24 H21 C H sing 1.09 N N
75 C26 H22 C H sing 1.09 N N
76 C27 H23 C H sing 1.09 N N
77 C27 H24 C H sing 1.09 N N
78 C35 H25 C H sing 1.09 N N
79 C35 H26 C H sing 1.09 N N
80 C35 H27 C H sing 1.09 N N
81 C36 H28 C H sing 1.09 N N
82 C36 H29 C H sing 1.09 N N
83 C36 H30 C H sing 1.09 N N
84 C37 H31 C H sing 1.09 N N
85 C37 H32 C H sing 1.09 N N
86 C37 H33 C H sing 1.09 N N
87 C38 H34 C H sing 1.09 N N
88 C38 H35 C H sing 1.09 N N
89 C38 H36 C H sing 1.09 N N
90 C46 H37 C H sing 1.08 N N
91 C47 H38 C H sing 1.08 N N
92 C49 H39 C H sing 1.08 N N
93 C50 H40 C H sing 1.08 N N
94 C51 H41 C H sing 1.09 N N
95 C51 H42 C H sing 1.09 N N
96 C52 H43 C H sing 1.09 N N
97 C52 H44 C H sing 1.09 N N
98 N16 H45 N H sing 0.97 N N
99 O42 H47 O H sing 0.97 N N
100 C10 H5 C H sing 1.09 N N



PWC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PWC 8b7c Open in New Window Bound ligand 1 1