Chemical Components in the PDB

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M73 : Summary

Code

M73

One-letter code

X

Molecule name

methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
OpenEye OEToolkits 1.7.6 methyl (2S)-3-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-2-methyl-propanoate

Formula

C28 H40 N2 O8 S

Formal charge

0

Molecular weight

564.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2
SMILES CACTVS 3.370 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
SMILES OpenEye OEToolkits 1.7.6 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC
Canonical SMILES CACTVS 3.370 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC

IUPAC InChI

InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1

IUPAC InChI key

CVWATNIEMLNMNA-KZHJIPFUSA-N
M73

wwPDB Information

Atom count

79 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-03

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned



M73 : 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 O22 O O22 N N N 0 -3.379 -0.336 0.975
2 C21 C C21 N N N 0 -3.374 0.23 -0.101
3 O23 O O23 N N N 0 -4.53 0.657 -0.642
4 C22 C C22 N N N 0 -5.744 0.407 0.113
5 C23 C C23 S N N 0 -6.946 0.959 -0.655
6 C24 C C24 N N N 0 -6.835 2.482 -0.75
7 C25 C C25 N N N 0 -8.217 0.592 0.068
8 O26 O O26 N N N 0 -8.166 -0.046 1.093
9 O27 O O27 N N N 0 -9.405 0.974 -0.427
10 C28 C C28 N N N 0 -10.586 0.585 0.322
11 N20 N N20 N N N 0 -2.21 0.435 -0.748
12 C19 C C19 S N N 0 -0.951 -0.024 -0.155
13 C32 C C32 N N N 0 -0.724 -1.493 -0.517
14 C38 C C38 N Y N 0 -1.796 -2.339 0.12
15 C37 C C37 N Y N 0 -2.971 -2.593 -0.561
16 C36 C C36 N Y N 0 -3.955 -3.369 0.023
17 C35 C C35 N Y N 0 -3.764 -3.89 1.289
18 C34 C C34 N Y N 0 -2.588 -3.636 1.97
19 C33 C C33 N Y N 0 -1.602 -2.865 1.384
20 C17 C C17 R N N 0 0.205 0.82 -0.697
21 O18 O O18 N N N 0 0.343 0.593 -2.101
22 C16 C C16 N N N 0 1.501 0.424 0.014
23 N11 N N11 N N N 0 2.584 1.311 -0.417
24 C12 C C12 N N N 0 2.781 2.603 0.245
25 C13 C C13 S N N 0 3.227 2.373 1.69
26 C14 C C14 N N N 0 4.596 1.69 1.698
27 C15 C C15 N N N 0 3.324 3.717 2.414
28 C18 C C18 N N N 0 3.648 3.479 3.89
29 S8 S S8 N N N 0 3.587 0.854 -1.653
30 O9 O O9 N N N 0 2.82 0.009 -2.5
31 O10 O O10 N N N 0 4.227 2.037 -2.11
32 C5 C C5 N Y N 0 4.85 -0.157 -0.954
33 C4 C C4 N Y N 0 4.621 -1.505 -0.749
34 C3 C C3 N Y N 0 5.609 -2.299 -0.201
35 C6 C C6 N Y N 0 6.07 0.399 -0.615
36 C7 C C7 N Y N 0 7.062 -0.391 -0.067
37 C2 C C2 N Y N 0 6.832 -1.743 0.145
38 O1 O O1 N N N 0 7.806 -2.522 0.684
39 C1 C C1 N N N 0 9.04 -1.882 1.016
40 H1 H H1 N N N 0 -5.867 -0.666 0.258
41 H2 H H2 N N N 0 -5.676 0.899 1.084
42 H3 H H3 N N N 0 -6.963 0.533 -1.658
43 H4 H H4 N N N 0 -6.819 2.908 0.253
44 H5 H H5 N N N 0 -5.917 2.747 -1.273
45 H6 H H6 N N N 0 -7.692 2.875 -1.298
46 H7 H H7 N N N 0 -11.477 0.956 -0.185
47 H8 H H8 N N N 0 -10.633 -0.502 0.39
48 H11 H H11 N N N 0 -1.0 0.081 0.928
49 H9 H H9 N N N 0 -10.537 1.009 1.325
50 H10 H H10 N N N 0 -2.205 0.887 -1.606
51 H12 H H12 N N N 0 -0.763 -1.611 -1.6
52 H13 H H13 N N N 0 0.254 -1.81 -0.152
53 H14 H H14 N N N 0 -3.121 -2.186 -1.55
54 H15 H H15 N N N 0 -4.874 -3.567 -0.509
55 H16 H H16 N N N 0 -4.532 -4.495 1.746
56 H17 H H17 N N N 0 -2.438 -4.042 2.96
57 H18 H H18 N N N 0 -0.683 -2.666 1.916
58 H19 H H19 N N N 0 0.0 1.875 -0.518
59 H20 H H20 N N N 0 0.527 -0.327 -2.335
60 H21 H H21 N N N 0 1.366 0.513 1.092
61 H22 H H22 N N N 0 1.753 -0.606 -0.238
62 H23 H H23 N N N 0 3.545 3.171 -0.286
63 H24 H H24 N N N 0 1.844 3.161 0.238
64 H25 H H25 N N N 0 2.501 1.738 2.198
65 H26 H H26 N N N 0 4.504 0.687 1.282
66 H27 H H27 N N N 0 5.295 2.27 1.095
67 H28 H H28 N N N 0 4.965 1.627 2.722
68 H29 H H29 N N N 0 4.112 4.318 1.961
69 H30 H H30 N N N 0 2.373 4.243 2.332
70 H31 H H31 N N N 0 3.717 4.437 4.406
71 H32 H H32 N N N 0 2.86 2.878 4.343
72 H33 H H33 N N N 0 4.6 2.953 3.973
73 H34 H H34 N N N 0 3.669 -1.937 -1.019
74 H35 H H35 N N N 0 5.43 -3.352 -0.041
75 H36 H H36 N N N 0 6.247 1.452 -0.779
76 H37 H H37 N N N 0 8.014 0.044 0.198
77 H38 H H38 N N N 0 9.728 -2.615 1.437
78 H39 H H39 N N N 0 9.477 -1.447 0.117
79 H40 H H40 N N N 0 8.856 -1.094 1.747



M73 : Chemical Bonds

Total Number of Bonds: 80
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C35 C36 C C doub 1.38 N Y
2 C35 C34 C C sing 1.38 N Y
3 C23 C24 C C sing 1.53 N N
4 C23 C22 C C sing 1.53 N N
5 C23 C25 C C sing 1.51 N N
6 C22 O23 C O sing 1.45 N N
7 C36 C37 C C sing 1.38 N Y
8 C34 C33 C C doub 1.38 N Y
9 O27 C25 O C sing 1.34 N N
10 O27 C28 O C sing 1.45 N N
11 C25 O26 C O doub 1.21 N N
12 O22 C21 O C doub 1.22 N N
13 C37 C38 C C doub 1.38 N Y
14 O23 C21 O C sing 1.35 N N
15 C33 C38 C C sing 1.38 N Y
16 C21 N20 C N sing 1.35 N N
17 C38 C32 C C sing 1.51 N N
18 O9 S8 O S doub 1.42 N N
19 N20 C19 N C sing 1.47 N N
20 C32 C19 C C sing 1.53 N N
21 C19 C17 C C sing 1.53 N N
22 O10 S8 O S doub 1.42 N N
23 C14 C13 C C sing 1.53 N N
24 S8 N11 S N sing 1.66 N N
25 S8 C5 S C sing 1.76 N N
26 N11 C12 N C sing 1.47 N N
27 N11 C16 N C sing 1.46 N N
28 C17 C16 C C sing 1.53 N N
29 C17 O18 C O sing 1.43 N N
30 C5 C4 C C doub 1.38 N Y
31 C5 C6 C C sing 1.38 N Y
32 C4 C3 C C sing 1.38 N Y
33 C13 C12 C C sing 1.53 N N
34 C13 C15 C C sing 1.53 N N
35 C18 C15 C C sing 1.53 N N
36 C6 C7 C C doub 1.38 N Y
37 C3 C2 C C doub 1.39 N Y
38 C7 C2 C C sing 1.39 N Y
39 C2 O1 C O sing 1.36 N N
40 O1 C1 O C sing 1.43 N N
41 C22 H1 C H sing 1.09 N N
42 C22 H2 C H sing 1.09 N N
43 C23 H3 C H sing 1.09 N N
44 C24 H4 C H sing 1.09 N N
45 C24 H5 C H sing 1.09 N N
46 C24 H6 C H sing 1.09 N N
47 C28 H7 C H sing 1.09 N N
48 C28 H8 C H sing 1.09 N N
49 C28 H9 C H sing 1.09 N N
50 N20 H10 N H sing 0.97 N N
51 C19 H11 C H sing 1.09 N N
52 C32 H12 C H sing 1.09 N N
53 C32 H13 C H sing 1.09 N N
54 C37 H14 C H sing 1.08 N N
55 C36 H15 C H sing 1.08 N N
56 C35 H16 C H sing 1.08 N N
57 C34 H17 C H sing 1.08 N N
58 C33 H18 C H sing 1.08 N N
59 C17 H19 C H sing 1.09 N N
60 O18 H20 O H sing 0.97 N N
61 C16 H21 C H sing 1.09 N N
62 C16 H22 C H sing 1.09 N N
63 C12 H23 C H sing 1.09 N N
64 C12 H24 C H sing 1.09 N N
65 C13 H25 C H sing 1.09 N N
66 C14 H26 C H sing 1.09 N N
67 C14 H27 C H sing 1.09 N N
68 C14 H28 C H sing 1.09 N N
69 C15 H29 C H sing 1.09 N N
70 C15 H30 C H sing 1.09 N N
71 C18 H31 C H sing 1.09 N N
72 C18 H32 C H sing 1.09 N N
73 C18 H33 C H sing 1.09 N N
74 C4 H34 C H sing 1.08 N N
75 C3 H35 C H sing 1.08 N N
76 C6 H36 C H sing 1.08 N N
77 C7 H37 C H sing 1.08 N N
78 C1 H38 C H sing 1.09 N N
79 C1 H39 C H sing 1.09 N N
80 C1 H40 C H sing 1.09 N N



M73 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
M73 4djp Open in New Window Bound ligand 1 1