Chemical Components in the PDB

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83K : Summary

Code

83K

One-letter code

X

Molecule name

N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-~{N}-[(3~{S})-6-[(2~{S})-2-(1~{H}-indol-3-ylmethyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-6-oxidanylidene-1-phenyl-hexan-3-yl]-4-methyl-pentanamide

Formula

C45 H64 N6 O6

Formal charge

0

Molecular weight

785.026 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1c[NH]c2ccccc12
SMILES CACTVS 3.385 COC1=CC(=O)N([CH]1Cc2c[nH]c3ccccc23)C(=O)CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=CC2=O)OC)Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C
Canonical SMILES CACTVS 3.385 COC1=CC(=O)N([C@H]1Cc2c[nH]c3ccccc23)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)OC)Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C

IUPAC InChI

InChI=1S/C45H64N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,26-30,33,36-38,42,46H,19-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/t33-,36-,37-,38-,42-/m0/s1

IUPAC InChI key

YMHSWXIOFQGBAE-SDOACRIHSA-N

Has sub-components

83V , 84N
83K

wwPDB Information

Atom count

121 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-03

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned



83K : Atoms of Molecule

Total Number of Atoms: 121
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N5 N N3 N N N 0 -9.744 -2.938 -0.495
2 C39 C C7 S N N 0 -8.675 -2.511 0.418
3 C38 C C6 N N N 0 -7.624 -1.759 -0.356
4 O5 O O1 N N N 0 -7.604 -1.82 -1.568
5 C40 C C10 N N N 0 -8.044 -3.74 1.075
6 C44 C C8 N N N 0 -9.356 -4.149 -1.23
7 C43 C C9 N N N 0 -11.005 -3.145 0.231
8 C42 C C11 N N N 0 -6.927 -3.296 2.021
9 C41 C C12 N N N 0 -9.11 -4.5 1.866
10 N4 N N4 N N N 0 -6.706 -1.019 0.296
11 C33 C C13 S N N 0 -5.755 -0.199 -0.458
12 C32 C C18 N N N 0 -4.479 -0.055 0.332
13 O4 O O2 N N N 0 -4.479 -0.262 1.527
14 C34 C C14 N N N 0 -6.359 1.184 -0.708
15 C35 C C15 N N N 0 -5.403 2.01 -1.57
16 C37 C C16 N N N 0 -5.291 1.377 -2.958
17 C36 C C17 N N N 0 -5.939 3.437 -1.702
18 N3 N N2 N N N 0 -3.339 0.305 -0.29
19 C27 C C19 S N N 0 -2.08 0.352 0.459
20 C26 C C24 N N N 0 -1.134 1.315 -0.21
21 O3 O O3 N N N 0 -1.477 1.905 -1.213
22 C28 C C20 N N N 0 -1.452 -1.043 0.488
23 C29 C C21 N N N 0 -2.356 -1.993 1.276
24 C31 C C22 N N N 0 -1.792 -3.414 1.2
25 C30 C C23 N N N 0 -2.416 -1.546 2.737
26 N2 N N5 N N N 0 0.094 1.522 0.306
27 C17 C C25 S N N 0 1.014 2.458 -0.343
28 C18 C C26 N N N 0 0.728 3.879 0.149
29 C19 C C27 N N N 0 -0.67 4.304 -0.305
30 C20 C C28 N Y N 0 -0.952 5.703 0.18
31 C25 C C29 N Y N 0 -0.618 6.788 -0.608
32 C24 C C30 N Y N 0 -0.876 8.071 -0.163
33 C23 C C31 N Y N 0 -1.468 8.269 1.07
34 C22 C C32 N Y N 0 -1.802 7.184 1.859
35 C21 C C33 N Y N 0 -1.549 5.9 1.411
36 C16 C C34 N N N 0 2.455 2.079 0.002
37 C15 C C35 N N N 0 2.78 0.71 -0.599
38 C14 C C36 N N N 0 4.234 0.39 -0.363
39 O2 O O4 N N N 0 4.959 1.213 0.155
40 N1 N N1 N Y N 0 9.924 -2.812 1.051
41 C2 C C1 N N N 0 4.865 -2.944 -1.495
42 C4 C C2 S N N 0 6.134 -1.232 -0.656
43 C5 C C3 N N N 0 6.626 -1.196 0.792
44 C6 C C4 N Y N 0 8.077 -1.6 0.84
45 C8 C C5 N Y N 0 10.37 -1.543 0.759
46 N N N6 N N N 0 4.728 -0.81 -0.726
47 C3 C C37 N N N 0 4.025 -1.845 -1.221
48 O1 O O5 N N N 0 2.823 -1.834 -1.409
49 C1 C C38 N N N 0 6.139 -2.652 -1.179
50 O O O6 N N N 0 7.209 -3.463 -1.306
51 C C C39 N N N 0 6.969 -4.793 -1.835
52 C9 C C40 N Y N 0 9.232 -0.727 0.613
53 C10 C C41 N Y N 0 9.38 0.628 0.315
54 C11 C C42 N Y N 0 10.631 1.156 0.16
55 C12 C C43 N Y N 0 11.756 0.355 0.297
56 C13 C C44 N Y N 0 11.633 -0.984 0.598
57 C7 C C45 N Y N 0 8.557 -2.828 1.091
58 H7 H H7 N N N 0 -9.093 -1.862 1.188
59 H15 H H15 N N N 0 -7.63 -4.391 0.305
60 H9 H H9 N N N 0 -10.135 -4.403 -1.949
61 H10 H H10 N N N 0 -8.42 -3.968 -1.758
62 H11 H H11 N N N 0 -9.225 -4.973 -0.53
63 H14 H H14 N N N 0 -10.903 -3.998 0.901
64 H12 H H12 N N N 0 -11.24 -2.253 0.812
65 H13 H H13 N N N 0 -11.807 -3.337 -0.481
66 H18 H H18 N N N 0 -6.141 -2.802 1.449
67 H16 H H16 N N N 0 -7.33 -2.602 2.759
68 H17 H H17 N N N 0 -6.513 -4.167 2.529
69 H20 H H20 N N N 0 -8.628 -5.221 2.526
70 H21 H H21 N N N 0 -9.692 -3.796 2.461
71 H19 H H19 N N N 0 -9.771 -5.024 1.175
72 H22 H H22 N N N 0 -6.676 -1.029 1.266
73 H23 H H23 N N N 0 -5.538 -0.679 -1.412
74 H24 H H24 N N N 0 -7.313 1.075 -1.225
75 H28 H H28 N N N 0 -6.263 1.405 -3.45
76 H25 H H25 N N N 0 -6.518 1.689 0.245
77 H26 H H26 N N N 0 -4.419 2.033 -1.101
78 H27 H H27 N N N 0 -4.963 0.342 -2.86
79 H29 H H29 N N N 0 -4.566 1.932 -3.553
80 H30 H H30 N N N 0 -6.019 3.888 -0.713
81 H33 H H33 N N N 0 -2.276 0.683 1.478
82 H31 H H31 N N N 0 -5.257 4.026 -2.316
83 H32 H H32 N N N 0 -6.922 3.413 -2.171
84 H3 H H3 N N N 0 -3.351 0.533 -1.232
85 H34 H H34 N N N 0 -1.338 -1.412 -0.532
86 H35 H H35 N N N 0 -0.474 -0.991 0.967
87 H36 H H36 N N N 0 -3.359 -1.977 0.849
88 H37 H H37 N N N 0 -0.789 -3.43 1.626
89 H38 H H38 N N N 0 -2.436 -4.091 1.761
90 H39 H H39 N N N 0 -1.75 -3.733 0.158
91 H40 H H40 N N N 0 -1.413 -1.562 3.164
92 H41 H H41 N N N 0 -2.818 -0.534 2.791
93 H42 H H42 N N N 0 -3.06 -2.223 3.299
94 H43 H H43 N N N 0 0.368 1.05 1.109
95 H47 H H47 N N N 0 -0.722 4.279 -1.393
96 H44 H H44 N N N 0 0.875 2.414 -1.424
97 H45 H H45 N N N 0 0.78 3.903 1.237
98 H46 H H46 N N N 0 1.468 4.563 -0.266
99 H48 H H48 N N N 0 -1.411 3.62 0.11
100 H49 H H49 N N N 0 -0.155 6.633 -1.572
101 H50 H H50 N N N 0 -0.615 8.919 -0.779
102 H51 H H51 N N N 0 -1.669 9.271 1.418
103 H52 H H52 N N N 0 -2.264 7.338 2.822
104 H53 H H53 N N N 0 -1.814 5.052 2.025
105 H54 H H54 N N N 0 3.135 2.826 -0.408
106 H55 H H55 N N N 0 2.571 2.038 1.084
107 H56 H H56 N N N 0 2.159 -0.051 -0.126
108 H57 H H57 N N N 0 2.582 0.727 -1.671
109 H1 H H1 N N N 0 10.495 -3.582 1.203
110 H2 H H2 N N N 0 4.531 -3.889 -1.897
111 H4 H H4 N N N 0 6.758 -0.595 -1.284
112 H5 H H5 N N N 0 6.516 -0.187 1.188
113 H6 H H6 N N N 0 6.037 -1.889 1.393
114 H58 H H58 N N N 0 6.275 -5.324 -1.183
115 H59 H H59 N N N 0 6.54 -4.715 -2.835
116 H60 H H60 N N N 0 7.91 -5.34 -1.885
117 H61 H H61 N N N 0 8.509 1.258 0.206
118 H62 H H62 N N N 0 10.745 2.205 -0.071
119 H63 H H63 N N N 0 12.738 0.786 0.171
120 H64 H H64 N N N 0 12.515 -1.599 0.706
121 H65 H H65 N N N 0 7.953 -3.699 1.299



83K : Chemical Bonds

Total Number of Bonds: 124
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C31 C29 C C sing 1.53 N N
2 C29 C28 C C sing 1.53 N N
3 C29 C30 C C sing 1.53 N N
4 C28 C27 C C sing 1.53 N N
5 C16 C15 C C sing 1.53 N N
6 C16 C17 C C sing 1.53 N N
7 O3 C26 O C doub 1.21 N N
8 O2 C14 O C doub 1.21 N N
9 C15 C14 C C sing 1.51 N N
10 C26 C27 C C sing 1.51 N N
11 C26 N2 C N sing 1.35 N N
12 C17 N2 C N sing 1.46 N N
13 C17 C18 C C sing 1.53 N N
14 C14 N C N sing 1.35 N N
15 C27 N3 C N sing 1.47 N N
16 N3 C32 N C sing 1.35 N N
17 O5 C38 O C doub 1.21 N N
18 N C4 N C sing 1.47 N N
19 N C3 N C sing 1.35 N N
20 C42 C40 C C sing 1.53 N N
21 C41 C40 C C sing 1.53 N N
22 C4 C1 C C sing 1.51 N N
23 C4 C5 C C sing 1.53 N N
24 C37 C35 C C sing 1.53 N N
25 C18 C19 C C sing 1.53 N N
26 C3 O1 C O doub 1.22 N N
27 C3 C2 C C sing 1.41 N N
28 C32 C33 C C sing 1.51 N N
29 C32 O4 C O doub 1.21 N N
30 C1 C2 C C doub 1.34 N N
31 C1 O C O sing 1.35 N N
32 C40 C39 C C sing 1.53 N N
33 C5 C6 C C sing 1.51 N N
34 C38 N4 C N sing 1.35 N N
35 C38 C39 C C sing 1.51 N N
36 C33 N4 C N sing 1.46 N N
37 C33 C34 C C sing 1.53 N N
38 C19 C20 C C sing 1.51 N N
39 O C O C sing 1.45 N N
40 C39 N5 C N sing 1.47 N N
41 C35 C34 C C sing 1.53 N N
42 C35 C36 C C sing 1.53 N N
43 C44 N5 C N sing 1.47 N N
44 C21 C20 C C doub 1.38 N Y
45 C21 C22 C C sing 1.38 N Y
46 C20 C25 C C sing 1.38 N Y
47 C6 C7 C C doub 1.34 N Y
48 C6 C9 C C sing 1.47 N Y
49 N5 C43 N C sing 1.47 N N
50 C7 N1 C N sing 1.37 N Y
51 C22 C23 C C doub 1.38 N Y
52 C25 C24 C C doub 1.38 N Y
53 C9 C10 C C doub 1.4 N Y
54 C9 C8 C C sing 1.41 N Y
55 C10 C11 C C sing 1.37 N Y
56 N1 C8 N C sing 1.38 N Y
57 C23 C24 C C sing 1.38 N Y
58 C8 C13 C C doub 1.39 N Y
59 C11 C12 C C doub 1.39 N Y
60 C13 C12 C C sing 1.38 N Y
61 N1 H1 N H sing 0.97 N N
62 C2 H2 C H sing 1.08 N N
63 N3 H3 N H sing 0.97 N N
64 C4 H4 C H sing 1.09 N N
65 C5 H5 C H sing 1.09 N N
66 C5 H6 C H sing 1.09 N N
67 C39 H7 C H sing 1.09 N N
68 C44 H9 C H sing 1.09 N N
69 C44 H10 C H sing 1.09 N N
70 C44 H11 C H sing 1.09 N N
71 C43 H12 C H sing 1.09 N N
72 C43 H13 C H sing 1.09 N N
73 C43 H14 C H sing 1.09 N N
74 C40 H15 C H sing 1.09 N N
75 C42 H16 C H sing 1.09 N N
76 C42 H17 C H sing 1.09 N N
77 C42 H18 C H sing 1.09 N N
78 C41 H19 C H sing 1.09 N N
79 C41 H20 C H sing 1.09 N N
80 C41 H21 C H sing 1.09 N N
81 N4 H22 N H sing 0.97 N N
82 C33 H23 C H sing 1.09 N N
83 C34 H24 C H sing 1.09 N N
84 C34 H25 C H sing 1.09 N N
85 C35 H26 C H sing 1.09 N N
86 C37 H27 C H sing 1.09 N N
87 C37 H28 C H sing 1.09 N N
88 C37 H29 C H sing 1.09 N N
89 C36 H30 C H sing 1.09 N N
90 C36 H31 C H sing 1.09 N N
91 C36 H32 C H sing 1.09 N N
92 C27 H33 C H sing 1.09 N N
93 C28 H34 C H sing 1.09 N N
94 C28 H35 C H sing 1.09 N N
95 C29 H36 C H sing 1.09 N N
96 C31 H37 C H sing 1.09 N N
97 C31 H38 C H sing 1.09 N N
98 C31 H39 C H sing 1.09 N N
99 C30 H40 C H sing 1.09 N N
100 C30 H41 C H sing 1.09 N N
101 C30 H42 C H sing 1.09 N N
102 N2 H43 N H sing 0.97 N N
103 C17 H44 C H sing 1.09 N N
104 C18 H45 C H sing 1.09 N N
105 C18 H46 C H sing 1.09 N N
106 C19 H47 C H sing 1.09 N N
107 C19 H48 C H sing 1.09 N N
108 C25 H49 C H sing 1.08 N N
109 C24 H50 C H sing 1.08 N N
110 C23 H51 C H sing 1.08 N N
111 C22 H52 C H sing 1.08 N N
112 C21 H53 C H sing 1.08 N N
113 C16 H54 C H sing 1.09 N N
114 C16 H55 C H sing 1.09 N N
115 C15 H56 C H sing 1.09 N N
116 C15 H57 C H sing 1.09 N N
117 C H58 C H sing 1.09 N N
118 C H59 C H sing 1.09 N N
119 C H60 C H sing 1.09 N N
120 C10 H61 C H sing 1.08 N N
121 C11 H62 C H sing 1.08 N N
122 C12 H63 C H sing 1.08 N N
123 C13 H64 C H sing 1.08 N N
124 C7 H65 C H sing 1.08 N N



83K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
83K 7s19 Open in New Window Bound ligand 1 1