Chemical Components in the PDB

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M91 : Summary

Code

M91

One-letter code

X

Molecule name

(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
OpenEye OEToolkits 1.7.0 [(2S)-1-[[(2R)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1-yl)butan-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl] 4-azanylpiperidine-1-carboxylate

Formula

C34 H49 N5 O6 S

Formal charge

0

Molecular weight

655.848 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC=CN1CC(O)C(NC(=O)C(NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC)CC4CCCCC4
SMILES CACTVS 3.370 CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)CN4C=CC=CC4=O
SMILES OpenEye OEToolkits 1.7.0 CSCC(C(=O)NC(CC1CCCCC1)C(CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N
Canonical SMILES CACTVS 3.370 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=CC4=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](CN2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N

IUPAC InChI

InChI=1S/C34H49N5O6S/c1-46-23-28(32(42)36-27(20-24-10-4-2-5-11-24)29(40)22-39-17-9-8-14-31(39)41)37-33(43)30(21-25-12-6-3-7-13-25)45-34(44)38-18-15-26(35)16-19-38/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-,29-,30-/m0/s1

IUPAC InChI key

HYLLVLPQGWZUHR-KRCBVYEFSA-N
M91

wwPDB Information

Atom count

95 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-08

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



M91 : Atoms of Molecule

Total Number of Atoms: 95
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -8.66 -2.263 1.118
2 N1 N N1 N N N 0 -9.262 -3.602 1.181
3 O1 O O1 N N N 0 -5.545 0.43 -1.373
4 S1 S S1 N N N 0 -0.829 -2.917 -0.079
5 C2 C C2 N N N 0 -8.525 -1.832 -0.344
6 N2 N N2 N N N 0 -6.668 -0.409 0.349
7 O2 O O2 N N N 0 -4.382 0.041 0.477
8 C3 C C3 N N N 0 -7.277 -2.295 1.773
9 N3 N N3 N N N 0 -0.757 0.139 -0.14
10 O3 O O3 N N N 0 -2.095 -0.988 1.224
11 C4 C C4 N N N 0 -7.93 -0.422 -0.403
12 N4 N N4 N N N 0 2.852 -0.081 0.6
13 O4 O O4 N N N 0 1.524 1.416 -0.357
14 C5 C C5 N N N 0 -6.668 -0.889 1.737
15 N5 N N5 N N N 0 6.21 -2.122 -0.981
16 O5 O O5 N N N 0 5.443 -0.88 1.459
17 C6 C C6 N N N 0 -5.532 0.035 -0.224
18 O6 O O6 N N N 0 5.311 -3.53 0.487
19 C7 C C7 S N N 0 -3.198 0.534 -0.204
20 C8 C C8 N N N 0 -1.978 -0.16 0.345
21 C9 C C9 N N N 0 -3.071 2.042 0.019
22 C10 C C10 N Y N 0 -4.23 2.746 -0.638
23 C11 C C11 N Y N 0 -5.394 2.973 0.073
24 C12 C C12 N Y N 0 -4.127 3.171 -1.949
25 C13 C C13 N Y N 0 -6.457 3.619 -0.53
26 C14 C C14 N Y N 0 -5.19 3.817 -2.552
27 C15 C C15 N Y N 0 -6.356 4.039 -1.843
28 C16 C C16 R N N 0 0.429 -0.535 0.394
29 C17 C C17 N N N 0 0.629 -1.867 -0.331
30 C18 C C18 N N N 0 -0.41 -4.424 -0.999
31 C19 C C19 N N N 0 1.64 0.338 0.185
32 C20 C C20 S N N 0 4.045 0.714 0.298
33 C21 C C21 N N N 0 4.265 1.746 1.405
34 C22 C C22 N N N 0 5.444 2.648 1.035
35 C23 C C23 N N N 0 5.759 3.581 2.206
36 C24 C C24 N N N 0 5.083 3.48 -0.197
37 C25 C C25 N N N 0 6.939 4.483 1.836
38 C26 C C26 N N N 0 6.262 4.382 -0.567
39 C27 C C27 N N N 0 6.577 5.315 0.604
40 C28 C C28 S N N 0 5.263 -0.208 0.21
41 C29 C C29 N N N 0 5.043 -1.24 -0.898
42 C30 C C30 N N N 0 6.246 -3.249 -0.245
43 C31 C C31 N N N 0 7.361 -4.102 -0.319
44 C32 C C32 N N N 0 8.398 -3.775 -1.142
45 C33 C C33 N N N 0 8.33 -2.595 -1.895
46 C34 C C34 N N N 0 7.239 -1.798 -1.805
47 H1 H H1 N N N 0 -9.297 -1.554 1.649
48 HN1 H HN1 N N N 0 -9.361 -3.909 2.136
49 HN1A H HN1A N N N 0 -10.148 -3.623 0.699
50 H2 H H2 N N N 0 -7.869 -2.526 -0.868
51 H2A H H2A N N N 0 -9.508 -1.833 -0.816
52 H3 H H3 N N N 0 -7.372 -2.624 2.807
53 H3A H H3A N N N 0 -6.633 -2.984 1.228
54 HN3 H HN3 N N N 0 -0.663 0.801 -0.843
55 H4 H H4 N N N 0 -7.74 -0.149 -1.441
56 H4A H H4A N N N 0 -8.627 0.288 0.041
57 HN4 H HN4 N N N 0 2.935 -0.909 1.1
58 H5 H H5 N N N 0 -5.645 -0.925 2.111
59 H5A H H5A N N N 0 -7.262 -0.218 2.356
60 HO5 H HO5 N N N 0 4.69 -1.426 1.723
61 H7 H H7 N N N 0 -3.281 0.33 -1.272
62 H9 H H9 N N N 0 -3.077 2.253 1.089
63 H9A H H9A N N N 0 -2.136 2.396 -0.416
64 H11 H H11 N N N 0 -5.473 2.645 1.099
65 H12 H H12 N N N 0 -3.216 2.998 -2.503
66 H13 H H13 N N N 0 -7.366 3.795 0.025
67 H14 H H14 N N N 0 -5.11 4.149 -3.576
68 H15 H H15 N N N 0 -7.187 4.543 -2.314
69 H16 H H16 N N N 0 0.294 -0.719 1.46
70 H17 H H17 N N N 0 1.511 -2.369 0.066
71 H17A H H17A N N N 0 0.765 -1.683 -1.397
72 H18 H H18 N N N 0 -0.248 -4.176 -2.048
73 H18A H H18A N N N 0 0.498 -4.861 -0.585
74 H18B H H18B N N N 0 -1.228 -5.139 -0.916
75 H20 H H20 N N N 0 3.908 1.226 -0.655
76 H21 H H21 N N N 0 3.366 2.352 1.521
77 H21A H H21A N N N 0 4.48 1.233 2.342
78 H22 H H22 N N N 0 6.317 2.033 0.815
79 H23A H H23A N N N 0 6.017 2.988 3.084
80 H23 H H23 N N N 0 4.887 4.196 2.426
81 H24 H H24 N N N 0 4.858 2.815 -1.031
82 H24A H H24A N N N 0 4.21 4.095 0.023
83 H25 H H25 N N N 0 7.163 5.148 2.67
84 H25A H H25A N N N 0 7.811 3.868 1.616
85 H26 H H26 N N N 0 7.135 3.767 -0.787
86 H26A H H26A N N N 0 6.004 4.975 -1.445
87 H27 H H27 N N N 0 5.705 5.93 0.824
88 H27A H H27A N N N 0 7.417 5.957 0.34
89 H28 H H28 N N N 0 6.151 0.384 -0.015
90 H29 H H29 N N N 0 4.906 -0.728 -1.85
91 H29A H H29A N N N 0 4.156 -1.831 -0.672
92 H34 H H34 N N N 0 7.189 -0.892 -2.391
93 H31 H H31 N N N 0 7.396 -5.007 0.27
94 H32 H H32 N N N 0 9.264 -4.418 -1.212
95 H33 H H33 N N N 0 9.144 -2.323 -2.551



M91 : Chemical Bonds

Total Number of Bonds: 98
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.47 N N
2 C1 C2 C C sing 1.53 N N
3 C1 C3 C C sing 1.53 N N
4 O1 C6 O C doub 1.22 N N
5 S1 C17 S C sing 1.81 N N
6 S1 C18 S C sing 1.81 N N
7 C2 C4 C C sing 1.53 N N
8 N2 C4 N C sing 1.47 N N
9 N2 C5 N C sing 1.47 N N
10 N2 C6 N C sing 1.35 N N
11 O2 C6 O C sing 1.35 N N
12 O2 C7 O C sing 1.45 N N
13 C3 C5 C C sing 1.53 N N
14 N3 C8 N C sing 1.35 N N
15 N3 C16 N C sing 1.46 N N
16 O3 C8 O C doub 1.21 N N
17 N4 C19 N C sing 1.35 N N
18 N4 C20 N C sing 1.47 N N
19 O4 C19 O C doub 1.21 N N
20 N5 C29 N C sing 1.47 N N
21 N5 C30 N C sing 1.35 N N
22 N5 C34 N C sing 1.36 N N
23 O5 C28 O C sing 1.43 N N
24 O6 C30 O C doub 1.22 N N
25 C7 C8 C C sing 1.51 N N
26 C7 C9 C C sing 1.53 N N
27 C9 C10 C C sing 1.51 N N
28 C10 C11 C C doub 1.38 N Y
29 C10 C12 C C sing 1.38 N Y
30 C11 C13 C C sing 1.38 N Y
31 C12 C14 C C doub 1.38 N Y
32 C13 C15 C C doub 1.38 N Y
33 C14 C15 C C sing 1.38 N Y
34 C16 C17 C C sing 1.53 N N
35 C16 C19 C C sing 1.51 N N
36 C20 C21 C C sing 1.53 N N
37 C20 C28 C C sing 1.53 N N
38 C21 C22 C C sing 1.53 N N
39 C22 C23 C C sing 1.53 N N
40 C22 C24 C C sing 1.53 N N
41 C23 C25 C C sing 1.53 N N
42 C24 C26 C C sing 1.53 N N
43 C25 C27 C C sing 1.53 N N
44 C26 C27 C C sing 1.53 N N
45 C28 C29 C C sing 1.53 N N
46 C30 C31 C C sing 1.41 N N
47 C31 C32 C C doub 1.36 N N
48 C32 C33 C C sing 1.4 N N
49 C33 C34 C C doub 1.35 N N
50 C1 H1 C H sing 1.09 N N
51 N1 HN1 N H sing 1.01 N N
52 N1 HN1A N H sing 1.01 N N
53 C2 H2 C H sing 1.09 N N
54 C2 H2A C H sing 1.09 N N
55 C3 H3 C H sing 1.09 N N
56 C3 H3A C H sing 1.09 N N
57 N3 HN3 N H sing 0.97 N N
58 C4 H4 C H sing 1.09 N N
59 C4 H4A C H sing 1.09 N N
60 N4 HN4 N H sing 0.97 N N
61 C5 H5 C H sing 1.09 N N
62 C5 H5A C H sing 1.09 N N
63 O5 HO5 O H sing 0.97 N N
64 C7 H7 C H sing 1.09 N N
65 C9 H9 C H sing 1.09 N N
66 C9 H9A C H sing 1.09 N N
67 C11 H11 C H sing 1.08 N N
68 C12 H12 C H sing 1.08 N N
69 C13 H13 C H sing 1.08 N N
70 C14 H14 C H sing 1.08 N N
71 C15 H15 C H sing 1.08 N N
72 C16 H16 C H sing 1.09 N N
73 C17 H17 C H sing 1.09 N N
74 C17 H17A C H sing 1.09 N N
75 C18 H18 C H sing 1.09 N N
76 C18 H18A C H sing 1.09 N N
77 C18 H18B C H sing 1.09 N N
78 C20 H20 C H sing 1.09 N N
79 C21 H21 C H sing 1.09 N N
80 C21 H21A C H sing 1.09 N N
81 C22 H22 C H sing 1.09 N N
82 C23 H23 C H sing 1.09 N N
83 C23 H23A C H sing 1.09 N N
84 C24 H24 C H sing 1.09 N N
85 C24 H24A C H sing 1.09 N N
86 C25 H25 C H sing 1.09 N N
87 C25 H25A C H sing 1.09 N N
88 C26 H26 C H sing 1.09 N N
89 C26 H26A C H sing 1.09 N N
90 C27 H27 C H sing 1.09 N N
91 C27 H27A C H sing 1.09 N N
92 C28 H28 C H sing 1.09 N N
93 C29 H29 C H sing 1.09 N N
94 C29 H29A C H sing 1.09 N N
95 C31 H31 C H sing 1.08 N N
96 C32 H32 C H sing 1.08 N N
97 C33 H33 C H sing 1.08 N N
98 C34 H34 C H sing 1.08 N N



M91 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
M91 1e81 Open in New Window Bound ligand 1 1