Chemical Components in the PDB

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GWT : Summary

Code

GWT

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide

Formula

C37 H61 N4 O7

Formal charge

1

Molecular weight

673.903 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4

IUPAC InChI

InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1

IUPAC InChI key

NFVZHPQTUYEZDK-NNJWJGHISA-O
GWT

wwPDB Information

Atom count

109 (48 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



GWT : Atoms of Molecule

Total Number of Atoms: 109
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 5.737 1.812 1.476
2 C5 C C2 N N N 0 5.921 0.307 1.274
3 C6 C C3 N N N 0 4.79 -0.231 0.395
4 C7 C C4 N N N 0 4.974 -1.737 0.193
5 C8 C C5 S N N 0 3.779 -2.297 -0.58
6 C10 C C6 N N N 0 5.146 -4.052 -1.718
7 C24 C C7 S N N 0 0.154 -1.444 0.302
8 C26 C C8 N N N 0 -1.989 -0.439 -0.275
9 C55 C C9 N N N 0 5.614 4.726 -1.038
10 C54 C C10 N N N 0 5.43 6.232 -0.836
11 C53 C C11 N N N 0 6.561 6.77 0.043
12 C52 C C12 N N N 0 6.53 6.066 1.401
13 C51 C C13 N N N 0 6.714 4.56 1.199
14 C50 C C14 N N N 0 5.583 4.022 0.32
15 C3 C C15 N N N 0 5.767 2.517 0.118
16 C2 C C16 N N N 0 4.637 1.978 -0.761
17 C1 C C17 N N N 0 4.82 0.473 -0.963
18 C9 C C18 R N N 0 3.962 -3.803 -0.781
19 O21 O O1 N N N 0 2.776 -4.355 -1.356
20 C11 C C19 N N N 0 5.235 -5.545 -2.042
21 C12 C C20 N N N 0 4.947 -3.26 -3.012
22 O13 O O2 N N N 0 6.354 -3.629 -1.082
23 N22 N N1 N N N 0 2.549 -2.052 0.177
24 C23 C C21 N N N 0 1.394 -1.81 -0.474
25 O49 O O3 N N N 0 1.352 -1.887 -1.683
26 C40 C C22 N N N 0 -0.196 -2.577 1.268
27 C41 C C23 N Y N 0 -1.361 -2.161 2.129
28 C48 C C24 N Y N 0 -2.654 -2.425 1.715
29 C47 C C25 N Y N 0 -3.723 -2.044 2.502
30 C44 C C26 N Y N 0 -3.499 -1.397 3.709
31 O45 O O4 N N N 0 -4.55 -1.022 4.485
32 C46 C C27 N N N 0 -4.244 -0.361 5.715
33 C43 C C28 N Y N 0 -2.201 -1.135 4.122
34 C42 C C29 N Y N 0 -1.135 -1.522 3.334
35 N25 N N2 N N N 0 -0.958 -1.232 -0.627
36 O39 O O5 N N N 0 -1.996 0.1 0.812
37 C29 C C32 N N N 0 -5.407 0.628 -1.012
38 C27 C C30 S N N 0 -3.134 -0.222 -1.231
39 C38 C C31 N N N 0 -2.608 0.408 -2.522
40 N28 N N3 N N N 0 -4.119 0.672 -0.617
41 O37 O O6 N N N 0 -5.751 -0.153 -1.874
42 C30 C C33 N N N 0 -6.421 1.547 -0.381
43 N31 N N4 N N N 1 -7.741 1.305 -0.978
44 C36 C C34 N N N 0 -8.75 2.115 -0.282
45 C35 C C35 N N N 0 -10.124 1.861 -0.906
46 O34 O O7 N N N 0 -10.073 2.171 -2.302
47 C33 C C36 N N N 0 -9.087 1.424 -3.02
48 C32 C C37 N N N 0 -7.711 1.678 -2.399
49 H1 H H1 N N N 0 4.779 2.0 1.961
50 H2 H H2 N N N 0 6.543 2.196 2.102
51 H3 H H3 N N N 0 6.879 0.12 0.789
52 H4 H H4 N N N 0 5.899 -0.195 2.241
53 H5 H H5 N N N 0 3.832 -0.044 0.88
54 H6 H H6 N N N 0 5.889 -1.919 -0.371
55 H7 H H7 N N N 0 5.042 -2.228 1.164
56 H8 H H8 N N N 0 3.712 -1.807 -1.551
57 H9 H H9 N N N 0 0.336 -0.529 0.866
58 H10 H H10 N N N 0 4.808 4.343 -1.664
59 H11 H H11 N N N 0 6.571 4.539 -1.523
60 H12 H H12 N N N 0 5.451 6.734 -1.803
61 H13 H H13 N N N 0 4.472 6.419 -0.35
62 H14 H H14 N N N 0 7.518 6.583 -0.442
63 H15 H H15 N N N 0 6.43 7.843 0.187
64 H16 H H16 N N N 0 7.336 6.449 2.027
65 H17 H H17 N N N 0 5.573 6.253 1.887
66 H18 H H18 N N N 0 7.672 4.373 0.714
67 H19 H H19 N N N 0 6.693 4.059 2.167
68 H20 H H20 N N N 0 4.626 4.209 0.805
69 H21 H H21 N N N 0 6.725 2.329 -0.367
70 H22 H H22 N N N 0 3.679 2.165 -0.275
71 H23 H H23 N N N 0 4.658 2.48 -1.728
72 H24 H H24 N N N 0 5.778 0.286 -1.448
73 H25 H H25 N N N 0 4.015 0.089 -1.589
74 H26 H H26 N N N 0 4.154 -4.277 0.181
75 H27 H H27 N N N 0 2.543 -3.978 -2.216
76 H28 H H28 N N N 0 6.078 -5.722 -2.709
77 H29 H H29 N N N 0 5.376 -6.109 -1.12
78 H30 H H30 N N N 0 4.313 -5.867 -2.527
79 H31 H H31 N N N 0 4.045 -3.608 -3.516
80 H32 H H32 N N N 0 4.847 -2.201 -2.778
81 H33 H H33 N N N 0 5.808 -3.409 -3.665
82 H34 H H34 N N N 0 7.147 -3.758 -1.62
83 H35 H H35 N N N 0 2.566 -2.064 1.147
84 H36 H H36 N N N 0 -0.464 -3.469 0.7
85 H37 H H37 N N N 0 0.664 -2.794 1.901
86 H38 H H38 N N N 0 -2.828 -2.928 0.775
87 H39 H H39 N N N 0 -4.733 -2.249 2.178
88 H40 H H40 N N N 0 -5.17 -0.116 6.236
89 H41 H H41 N N N 0 -3.638 -1.017 6.339
90 H42 H H42 N N N 0 -3.691 0.556 5.507
91 H43 H H43 N N N 0 -2.024 -0.631 5.061
92 H44 H H44 N N N 0 -0.124 -1.322 3.657
93 H45 H H45 N N N 0 -0.953 -1.663 -1.497
94 H46 H H46 N N N 0 -3.604 -1.179 -1.459
95 H47 H H47 N N N 0 -3.435 0.566 -3.213
96 H48 H H48 N N N 0 -2.138 1.365 -2.294
97 H49 H H49 N N N 0 -1.875 -0.257 -2.978
98 H50 H H50 N N N 0 -3.845 1.296 0.073
99 H51 H H51 N N N 0 -6.467 1.356 0.691
100 H52 H H52 N N N 0 -6.128 2.583 -0.553
101 H53 H H53 N N N 0 -7.975 0.328 -0.892
102 H54 H H54 N N N 0 -8.773 1.839 0.772
103 H55 H H55 N N N 0 -8.497 3.171 -0.377
104 H56 H H56 N N N 0 -10.395 0.813 -0.776
105 H57 H H57 N N N 0 -10.867 2.492 -0.42
106 H58 H H58 N N N 0 -9.322 0.361 -2.962
107 H59 H H59 N N N 0 -9.08 1.74 -4.063
108 H60 H H60 N N N 0 -7.458 2.734 -2.493
109 H61 H H61 N N N 0 -6.962 1.077 -2.917



GWT : Chemical Bonds

Total Number of Bonds: 112
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C5 C C sing 1.53 N N
2 C4 C3 C C sing 1.53 N N
3 C5 C6 C C sing 1.53 N N
4 C6 C7 C C sing 1.53 N N
5 C6 C1 C C sing 1.53 N N
6 C7 C8 C C sing 1.53 N N
7 C8 C9 C C sing 1.53 N N
8 C8 N22 C N sing 1.46 N N
9 C10 C11 C C sing 1.53 N N
10 C10 C12 C C sing 1.53 N N
11 C10 O13 C O sing 1.43 N N
12 C24 C23 C C sing 1.51 N N
13 C24 C40 C C sing 1.53 N N
14 C24 N25 C N sing 1.46 N N
15 C26 N25 C N sing 1.35 N N
16 C26 O39 C O doub 1.21 N N
17 C26 C27 C C sing 1.51 N N
18 C55 C54 C C sing 1.53 N N
19 C55 C50 C C sing 1.53 N N
20 C54 C53 C C sing 1.53 N N
21 C53 C52 C C sing 1.53 N N
22 C52 C51 C C sing 1.53 N N
23 C51 C50 C C sing 1.53 N N
24 C50 C3 C C sing 1.53 N N
25 C3 C2 C C sing 1.53 N N
26 C2 C1 C C sing 1.53 N N
27 C9 O21 C O sing 1.43 N N
28 N22 C23 N C sing 1.35 N N
29 C23 O49 C O doub 1.21 N N
30 C40 C41 C C sing 1.51 N N
31 C41 C48 C C doub 1.38 N Y
32 C41 C42 C C sing 1.38 N Y
33 C48 C47 C C sing 1.38 N Y
34 C47 C44 C C doub 1.39 N Y
35 C44 O45 C O sing 1.36 N N
36 C44 C43 C C sing 1.39 N Y
37 O45 C46 O C sing 1.43 N N
38 C43 C42 C C doub 1.38 N Y
39 C27 C38 C C sing 1.53 N N
40 C27 N28 C N sing 1.47 N N
41 N28 C29 N C sing 1.35 N N
42 C29 O37 C O doub 1.21 N N
43 C29 C30 C C sing 1.51 N N
44 C30 N31 C N sing 1.47 N N
45 N31 C36 N C sing 1.47 N N
46 N31 C32 N C sing 1.47 N N
47 C36 C35 C C sing 1.53 N N
48 C35 O34 C O sing 1.43 N N
49 O34 C33 O C sing 1.43 N N
50 C33 C32 C C sing 1.53 N N
51 C9 C10 C C sing 1.53 N N
52 C4 H1 C H sing 1.09 N N
53 C4 H2 C H sing 1.09 N N
54 C5 H3 C H sing 1.09 N N
55 C5 H4 C H sing 1.09 N N
56 C6 H5 C H sing 1.09 N N
57 C7 H6 C H sing 1.09 N N
58 C7 H7 C H sing 1.09 N N
59 C8 H8 C H sing 1.09 N N
60 C24 H9 C H sing 1.09 N N
61 C55 H10 C H sing 1.09 N N
62 C55 H11 C H sing 1.09 N N
63 C54 H12 C H sing 1.09 N N
64 C54 H13 C H sing 1.09 N N
65 C53 H14 C H sing 1.09 N N
66 C53 H15 C H sing 1.09 N N
67 C52 H16 C H sing 1.09 N N
68 C52 H17 C H sing 1.09 N N
69 C51 H18 C H sing 1.09 N N
70 C51 H19 C H sing 1.09 N N
71 C50 H20 C H sing 1.09 N N
72 C3 H21 C H sing 1.09 N N
73 C2 H22 C H sing 1.09 N N
74 C2 H23 C H sing 1.09 N N
75 C1 H24 C H sing 1.09 N N
76 C1 H25 C H sing 1.09 N N
77 C9 H26 C H sing 1.09 N N
78 O21 H27 O H sing 0.97 N N
79 C11 H28 C H sing 1.09 N N
80 C11 H29 C H sing 1.09 N N
81 C11 H30 C H sing 1.09 N N
82 C12 H31 C H sing 1.09 N N
83 C12 H32 C H sing 1.09 N N
84 C12 H33 C H sing 1.09 N N
85 O13 H34 O H sing 0.97 N N
86 N22 H35 N H sing 0.97 N N
87 C40 H36 C H sing 1.09 N N
88 C40 H37 C H sing 1.09 N N
89 C48 H38 C H sing 1.08 N N
90 C47 H39 C H sing 1.08 N N
91 C46 H40 C H sing 1.09 N N
92 C46 H41 C H sing 1.09 N N
93 C46 H42 C H sing 1.09 N N
94 C43 H43 C H sing 1.08 N N
95 C42 H44 C H sing 1.08 N N
96 N25 H45 N H sing 0.97 N N
97 C27 H46 C H sing 1.09 N N
98 C38 H47 C H sing 1.09 N N
99 C38 H48 C H sing 1.09 N N
100 C38 H49 C H sing 1.09 N N
101 N28 H50 N H sing 0.97 N N
102 C30 H51 C H sing 1.09 N N
103 C30 H52 C H sing 1.09 N N
104 N31 H53 N H sing 1.01 N N
105 C36 H54 C H sing 1.09 N N
106 C36 H55 C H sing 1.09 N N
107 C35 H56 C H sing 1.09 N N
108 C35 H57 C H sing 1.09 N N
109 C33 H58 C H sing 1.09 N N
110 C33 H59 C H sing 1.09 N N
111 C32 H60 C H sing 1.09 N N
112 C32 H61 C H sing 1.09 N N



GWT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GWT 6hwb Open in New Window Bound ligand 4 1