Chemical Components in the PDB

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GWZ : Summary

Code

GWZ

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide

Formula

C40 H61 N5 O7

Formal charge

0

Molecular weight

723.942 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)C(C)(C)O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(C(C)(C)O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)C(C)(C)O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H]([C@H](C(C)(C)O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3

IUPAC InChI

InChI=1S/C40H61N5O7/c1-27(2)23-32(36(47)40(5,6)51)42-39(50)34(25-30-15-11-8-12-16-30)44-38(49)33(24-28(3)4)43-37(48)31(18-17-29-13-9-7-10-14-29)41-35(46)26-45-19-21-52-22-20-45/h7-16,27-28,31-34,36,47,51H,17-26H2,1-6H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,36+/m0/s1

IUPAC InChI key

OXAAUYRSFCOFLZ-PXAMCWLLSA-N
GWZ

wwPDB Information

Atom count

113 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-12

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned



GWZ : Atoms of Molecule

Total Number of Atoms: 113
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N N N 0 -9.382 -1.706 1.224
2 C6 C C2 N N N 0 -10.664 -1.636 0.39
3 C7 C C3 N N N 0 -6.973 -1.475 1.124
4 C8 C C4 N N N 0 -5.842 -0.994 0.252
5 C13 C C5 N N N 0 -4.717 1.643 -0.713
6 C15 C C6 N Y N 0 -4.109 3.84 -1.748
7 C17 C C7 N Y N 0 -4.587 5.913 -0.649
8 C20 C C8 N N N 0 -2.19 -0.998 0.422
9 C24 C C9 N N N 0 0.455 -2.637 -0.273
10 C26 C C10 N N N 0 -0.477 -4.951 -0.408
11 C28 C C11 N N N 0 1.363 -0.334 -0.125
12 O1 O O1 N N N 0 -10.587 -2.589 -0.673
13 C2 C C12 N N N 0 -9.469 -2.392 -1.543
14 C3 C C13 N N N 0 -8.175 -2.469 -0.729
15 N4 N N1 N N N 0 -8.222 -1.473 0.352
16 O9 O O2 N N N 0 -6.056 -0.681 -0.9
17 N10 N N2 N N N 0 -4.593 -0.913 0.752
18 C11 C C14 S N N 0 -3.493 -0.446 -0.096
19 C12 C C15 N N N 0 -3.445 1.083 -0.072
20 C14 C C16 N Y N 0 -4.669 3.15 -0.689
21 C16 C C17 N Y N 0 -4.065 5.221 -1.727
22 C18 C C18 N Y N 0 -5.142 5.222 0.412
23 C19 C C19 N Y N 0 -5.186 3.841 0.39
24 O21 O O3 N N N 0 -2.181 -1.711 1.403
25 N22 N N3 N N N 0 -1.035 -0.699 -0.205
26 C23 C C20 S N N 0 0.232 -1.235 0.299
27 C25 C C21 N N N 0 -0.625 -3.582 0.259
28 C27 C C22 N N N 0 -0.47 -3.733 1.773
29 O29 O O4 N N N 0 1.133 0.659 -0.783
30 N30 N N4 N N N 0 2.629 -0.631 0.227
31 C31 C C23 S N N 0 3.729 0.245 -0.185
32 C32 C C24 N N N 0 3.873 1.389 0.82
33 C33 C C25 N Y N 0 2.639 2.253 0.78
34 C34 C C26 N Y N 0 2.574 3.326 -0.09
35 C35 C C27 N Y N 0 1.442 4.118 -0.127
36 C36 C C28 N Y N 0 0.374 3.837 0.705
37 C37 C C29 N Y N 0 0.438 2.763 1.574
38 C38 C C30 N Y N 0 1.569 1.968 1.607
39 C39 C C31 N N N 0 5.01 -0.546 -0.233
40 O40 O O5 N N N 0 5.006 -1.726 0.049
41 N41 N N5 N N N 0 6.162 0.057 -0.59
42 C42 C C32 S N N 0 7.423 -0.686 -0.542
43 C43 C C33 N N N 0 8.16 -0.527 -1.874
44 C44 C C34 N N N 0 7.351 -1.197 -2.987
45 C46 C C35 N N N 0 8.023 -0.932 -4.335
46 C45 C C36 N N N 0 7.291 -2.705 -2.735
47 C47 C C37 R N N 0 8.295 -0.14 0.591
48 O48 O O6 N N N 0 8.517 1.258 0.389
49 C58 C C38 N N N 0 7.36 -1.852 2.152
50 C51 C C39 N N N 0 7.585 -0.355 1.929
51 C59 C C40 N N N 0 8.45 0.205 3.06
52 O60 O O7 N N N 0 6.325 0.319 1.914
53 H1 H H1 N N N 0 -9.412 -0.942 2.002
54 H2 H H2 N N N 0 -9.3 -2.69 1.685
55 H3 H H3 N N N 0 -11.522 -1.865 1.022
56 H4 H H4 N N N 0 -10.774 -0.635 -0.025
57 H5 H H5 N N N 0 -6.761 -2.487 1.47
58 H6 H H6 N N N 0 -7.076 -0.812 1.984
59 H7 H H7 N N N 0 -4.786 1.298 -1.744
60 H8 H H8 N N N 0 -5.587 1.299 -0.155
61 H9 H H9 N N N 0 -3.701 3.3 -2.59
62 H10 H H10 N N N 0 -4.552 6.992 -0.632
63 H11 H H11 N N N 0 0.401 -2.599 -1.361
64 H12 H H12 N N N 0 1.437 -3.0 0.03
65 H13 H H13 N N N 0 0.508 -5.361 -0.182
66 H14 H H14 N N N 0 -1.246 -5.625 -0.03
67 H15 H H15 N N N 0 -0.587 -4.844 -1.487
68 H16 H H16 N N N 0 -9.463 -3.167 -2.31
69 H17 H H17 N N N 0 -9.544 -1.413 -2.016
70 H18 H H18 N N N 0 -8.074 -3.466 -0.3
71 H19 H H19 N N N 0 -7.324 -2.263 -1.377
72 H21 H H21 N N N 0 -4.422 -1.163 1.673
73 H22 H H22 N N N 0 -3.652 -0.789 -1.118
74 H23 H H23 N N N 0 -2.575 1.428 -0.63
75 H24 H H24 N N N 0 -3.375 1.429 0.959
76 H25 H H25 N N N 0 -3.623 5.76 -2.551
77 H26 H H26 N N N 0 -5.55 5.762 1.253
78 H27 H H27 N N N 0 -5.624 3.302 1.217
79 H28 H H28 N N N 0 -1.043 -0.128 -0.989
80 H29 H H29 N N N 0 0.197 -1.288 1.387
81 H30 H H30 N N N 0 -1.609 -3.173 0.033
82 H31 H H31 N N N 0 -0.575 -2.758 2.248
83 H32 H H32 N N N 0 -1.239 -4.406 2.152
84 H33 H H33 N N N 0 0.515 -4.142 1.999
85 H34 H H34 N N N 0 2.813 -1.425 0.753
86 H35 H H35 N N N 0 3.517 0.654 -1.173
87 H36 H H36 N N N 0 3.997 0.979 1.822
88 H37 H H37 N N N 0 4.746 1.99 0.564
89 H38 H H38 N N N 0 3.408 3.545 -0.74
90 H39 H H39 N N N 0 1.391 4.956 -0.806
91 H40 H H40 N N N 0 -0.51 4.456 0.677
92 H41 H H41 N N N 0 -0.396 2.544 2.224
93 H42 H H42 N N N 0 1.617 1.128 2.283
94 H43 H H43 N N N 0 6.155 0.983 -0.878
95 H47 H H47 N N N 0 6.34 -0.79 -2.998
96 H44 H H44 N N N 0 7.217 -1.742 -0.365
97 H45 H H45 N N N 0 8.278 0.533 -2.099
98 H46 H H46 N N N 0 9.141 -0.996 -1.805
99 H48 H H48 N N N 0 9.034 -1.339 -4.325
100 H49 H H49 N N N 0 7.447 -1.41 -5.128
101 H50 H H50 N N N 0 8.066 0.142 -4.515
102 H51 H H51 N N N 0 8.302 -3.113 -2.724
103 H52 H H52 N N N 0 6.812 -2.895 -1.774
104 H53 H H53 N N N 0 6.715 -3.183 -3.528
105 H54 H H54 N N N 0 9.251 -0.663 0.598
106 H55 H H55 N N N 0 8.964 1.469 -0.442
107 H56 H H56 N N N 0 8.322 -2.36 2.204
108 H57 H H57 N N N 0 6.818 -2.003 3.086
109 H58 H H58 N N N 0 6.778 -2.259 1.325
110 H59 H H59 N N N 0 8.61 1.271 2.902
111 H60 H H60 N N N 0 7.944 0.051 4.014
112 H61 H H61 N N N 0 9.41 -0.31 3.072
113 H62 H H62 N N N 0 6.388 1.266 1.725



GWZ : Chemical Bonds

Total Number of Bonds: 115
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C6 O C sing 1.43 N N
2 O1 C2 O C sing 1.43 N N
3 C6 C5 C C sing 1.53 N N
4 C2 C3 C C sing 1.53 N N
5 C5 N4 C N sing 1.47 N N
6 C3 N4 C N sing 1.47 N N
7 N4 C7 N C sing 1.47 N N
8 C7 C8 C C sing 1.51 N N
9 O9 C8 O C doub 1.21 N N
10 C8 N10 C N sing 1.35 N N
11 N10 C11 N C sing 1.47 N N
12 C11 C20 C C sing 1.51 N N
13 C11 C12 C C sing 1.53 N N
14 C13 C12 C C sing 1.53 N N
15 C13 C14 C C sing 1.51 N N
16 C27 C25 C C sing 1.53 N N
17 C19 C14 C C doub 1.38 N Y
18 C19 C18 C C sing 1.38 N Y
19 C20 O21 C O doub 1.21 N N
20 C20 N22 C N sing 1.35 N N
21 C25 C26 C C sing 1.53 N N
22 C25 C24 C C sing 1.53 N N
23 C14 C15 C C sing 1.38 N Y
24 N22 C23 N C sing 1.47 N N
25 C18 C17 C C doub 1.38 N Y
26 C24 C23 C C sing 1.53 N N
27 C23 C28 C C sing 1.51 N N
28 C15 C16 C C doub 1.38 N Y
29 C17 C16 C C sing 1.38 N Y
30 C35 C34 C C doub 1.38 N Y
31 C35 C36 C C sing 1.38 N Y
32 C28 O29 C O doub 1.21 N N
33 C28 N30 C N sing 1.35 N N
34 C34 C33 C C sing 1.38 N Y
35 C36 C37 C C doub 1.38 N Y
36 N30 C31 N C sing 1.47 N N
37 C33 C32 C C sing 1.51 N N
38 C33 C38 C C doub 1.38 N Y
39 C37 C38 C C sing 1.38 N Y
40 C31 C32 C C sing 1.53 N N
41 C31 C39 C C sing 1.51 N N
42 O40 C39 O C doub 1.21 N N
43 C39 N41 C N sing 1.35 N N
44 C45 C44 C C sing 1.53 N N
45 C59 C51 C C sing 1.53 N N
46 N41 C42 N C sing 1.46 N N
47 C44 C46 C C sing 1.53 N N
48 C44 C43 C C sing 1.53 N N
49 C42 C43 C C sing 1.53 N N
50 C42 C47 C C sing 1.53 N N
51 O60 C51 O C sing 1.43 N N
52 C51 C47 C C sing 1.53 N N
53 C51 C58 C C sing 1.53 N N
54 C47 O48 C O sing 1.43 N N
55 C5 H1 C H sing 1.09 N N
56 C5 H2 C H sing 1.09 N N
57 C6 H3 C H sing 1.09 N N
58 C6 H4 C H sing 1.09 N N
59 C7 H5 C H sing 1.09 N N
60 C7 H6 C H sing 1.09 N N
61 C13 H7 C H sing 1.09 N N
62 C13 H8 C H sing 1.09 N N
63 C15 H9 C H sing 1.08 N N
64 C17 H10 C H sing 1.08 N N
65 C24 H11 C H sing 1.09 N N
66 C24 H12 C H sing 1.09 N N
67 C26 H13 C H sing 1.09 N N
68 C26 H14 C H sing 1.09 N N
69 C26 H15 C H sing 1.09 N N
70 C2 H16 C H sing 1.09 N N
71 C2 H17 C H sing 1.09 N N
72 C3 H18 C H sing 1.09 N N
73 C3 H19 C H sing 1.09 N N
74 N10 H21 N H sing 0.97 N N
75 C11 H22 C H sing 1.09 N N
76 C12 H23 C H sing 1.09 N N
77 C12 H24 C H sing 1.09 N N
78 C16 H25 C H sing 1.08 N N
79 C18 H26 C H sing 1.08 N N
80 C19 H27 C H sing 1.08 N N
81 N22 H28 N H sing 0.97 N N
82 C23 H29 C H sing 1.09 N N
83 C25 H30 C H sing 1.09 N N
84 C27 H31 C H sing 1.09 N N
85 C27 H32 C H sing 1.09 N N
86 C27 H33 C H sing 1.09 N N
87 N30 H34 N H sing 0.97 N N
88 C31 H35 C H sing 1.09 N N
89 C32 H36 C H sing 1.09 N N
90 C32 H37 C H sing 1.09 N N
91 C34 H38 C H sing 1.08 N N
92 C35 H39 C H sing 1.08 N N
93 C36 H40 C H sing 1.08 N N
94 C37 H41 C H sing 1.08 N N
95 C38 H42 C H sing 1.08 N N
96 N41 H43 N H sing 0.97 N N
97 C42 H44 C H sing 1.09 N N
98 C43 H45 C H sing 1.09 N N
99 C43 H46 C H sing 1.09 N N
100 C44 H47 C H sing 1.09 N N
101 C46 H48 C H sing 1.09 N N
102 C46 H49 C H sing 1.09 N N
103 C46 H50 C H sing 1.09 N N
104 C45 H51 C H sing 1.09 N N
105 C45 H52 C H sing 1.09 N N
106 C45 H53 C H sing 1.09 N N
107 C47 H54 C H sing 1.09 N N
108 O48 H55 O H sing 0.97 N N
109 C58 H56 C H sing 1.09 N N
110 C58 H57 C H sing 1.09 N N
111 C58 H58 C H sing 1.09 N N
112 C59 H59 C H sing 1.09 N N
113 C59 H60 C H sing 1.09 N N
114 C59 H61 C H sing 1.09 N N
115 O60 H62 O H sing 0.97 N N



GWZ : Used in PDB Entries

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