![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
MYM : Summary
Code ![](/pdbe/static/images/help.png)
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MYM
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C31 H51 N2 O9 P S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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658.783 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(CNC(CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)=O)SC(=O)C1(C)CCCC4(C)C1CC(O)C32C4CC(/C(C2)=C)CC3 |
SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](O)[C]34CC[CH](C[CH]23)C(=C)C4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC12CCCC(C1CC(C34C2CC(CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34CC[C@@H](C[C@@H]23)C(=C)C4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H51N2O9PS/c1-19-17-31-11-7-20(19)15-22(31)29(4)9-6-10-30(5,21(29)16-23(31)34)27(38)44-14-13-32-24(35)8-12-33-26(37)25(36)28(2,3)18-42-43(39,40)41/h20-23,25,34,36H,1,6-18H2,2-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t20-,21-,22-,23+,25-,29+,30+,31+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PHQDCKXVLPNCFQ-HHFPKWFXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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95 (44 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-04-24
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-19
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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MYM : 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 |
C10 |
C |
C1 |
N |
N |
N |
0 |
1.229 |
-1.315 |
-0.475 |
2 |
C13 |
C |
C2 |
N |
N |
N |
0 |
-3.489 |
-1.114 |
0.859 |
3 |
C15 |
C |
C3 |
N |
N |
N |
0 |
-7.147 |
-1.57 |
1.346 |
4 |
C17 |
C |
C4 |
N |
N |
N |
0 |
-8.528 |
0.435 |
1.822 |
5 |
C20 |
C |
C5 |
N |
N |
N |
0 |
-8.942 |
0.42 |
0.349 |
6 |
C21 |
C |
C6 |
N |
N |
N |
0 |
5.06 |
-1.407 |
-3.148 |
7 |
C22 |
C |
C7 |
N |
N |
N |
0 |
5.62 |
-2.934 |
-1.301 |
8 |
C24 |
C |
C8 |
N |
N |
N |
0 |
7.349 |
-2.151 |
0.326 |
9 |
C26 |
C |
C9 |
N |
N |
N |
0 |
5.847 |
-0.427 |
1.299 |
10 |
C28 |
C |
C10 |
N |
N |
N |
0 |
8.747 |
0.071 |
1.711 |
11 |
O04 |
O |
O1 |
N |
N |
N |
0 |
-11.159 |
1.409 |
-1.857 |
12 |
P01 |
P |
P1 |
N |
N |
N |
0 |
-9.737 |
2.106 |
-1.566 |
13 |
O05 |
O |
O2 |
N |
N |
N |
0 |
-8.736 |
1.608 |
-2.535 |
14 |
O06 |
O |
O3 |
N |
N |
N |
0 |
-9.882 |
3.703 |
-1.715 |
15 |
O03 |
O |
O4 |
N |
N |
N |
0 |
-9.261 |
1.748 |
-0.07 |
16 |
C18 |
C |
C11 |
N |
N |
N |
0 |
-7.302 |
1.333 |
1.998 |
17 |
C19 |
C |
C12 |
N |
N |
N |
0 |
-9.682 |
0.974 |
2.67 |
18 |
C16 |
C |
C13 |
R |
N |
N |
0 |
-8.187 |
-0.988 |
2.27 |
19 |
O02 |
O |
O5 |
N |
N |
N |
0 |
-9.365 |
-1.796 |
2.23 |
20 |
O07 |
O |
O6 |
N |
N |
N |
0 |
-7.46 |
-2.421 |
0.541 |
21 |
N02 |
N |
N1 |
N |
N |
N |
0 |
-5.871 |
-1.143 |
1.415 |
22 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-4.84 |
-1.781 |
0.592 |
23 |
C12 |
C |
C15 |
N |
N |
N |
0 |
-2.429 |
-1.77 |
0.012 |
24 |
O08 |
O |
O7 |
N |
N |
N |
0 |
-2.725 |
-2.682 |
-0.73 |
25 |
N01 |
N |
N2 |
N |
N |
N |
0 |
-1.152 |
-1.344 |
0.081 |
26 |
C11 |
C |
C16 |
N |
N |
N |
0 |
-0.122 |
-1.982 |
-0.742 |
27 |
S01 |
S |
S1 |
N |
N |
N |
0 |
2.502 |
-2.103 |
-1.492 |
28 |
C09 |
C |
C17 |
N |
N |
N |
0 |
3.871 |
-1.193 |
-1.013 |
29 |
O09 |
O |
O8 |
N |
N |
N |
0 |
3.753 |
-0.307 |
-0.192 |
30 |
C08 |
C |
C18 |
R |
N |
N |
0 |
5.221 |
-1.492 |
-1.61 |
31 |
C07 |
C |
C19 |
S |
N |
N |
0 |
6.282 |
-0.498 |
-1.195 |
32 |
C06 |
C |
C20 |
N |
N |
N |
0 |
5.837 |
0.954 |
-1.363 |
33 |
C05 |
C |
C21 |
R |
N |
N |
0 |
7.087 |
1.84 |
-1.315 |
34 |
O01 |
O |
O9 |
N |
N |
N |
0 |
6.702 |
3.203 |
-1.5 |
35 |
C23 |
C |
C22 |
N |
N |
N |
0 |
6.172 |
-3.097 |
0.108 |
36 |
C25 |
C |
C23 |
S |
N |
N |
0 |
6.867 |
-0.696 |
0.198 |
37 |
C27 |
C |
C24 |
S |
N |
N |
0 |
8.08 |
0.223 |
0.348 |
38 |
C29 |
C |
C25 |
S |
N |
N |
0 |
9.021 |
1.462 |
2.302 |
39 |
C30 |
C |
C26 |
N |
N |
N |
0 |
7.675 |
2.173 |
2.487 |
40 |
C31 |
C |
C27 |
N |
N |
N |
0 |
7.028 |
2.401 |
1.122 |
41 |
C04 |
C |
C28 |
R |
N |
N |
0 |
7.804 |
1.682 |
0.024 |
42 |
C03 |
C |
C29 |
N |
N |
N |
0 |
9.18 |
2.388 |
-0.091 |
43 |
C02 |
C |
C30 |
N |
N |
N |
0 |
9.823 |
2.252 |
1.279 |
44 |
C01 |
C |
C31 |
N |
N |
N |
0 |
10.99 |
2.782 |
1.56 |
45 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.167 |
-0.256 |
-0.727 |
46 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.486 |
-1.423 |
0.578 |
47 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.551 |
-0.055 |
0.607 |
48 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.232 |
-1.222 |
1.912 |
49 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-8.12 |
0.036 |
-0.256 |
50 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-9.815 |
-0.22 |
0.223 |
51 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.287 |
-2.104 |
-3.471 |
52 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.774 |
-0.393 |
-3.427 |
53 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.004 |
-1.663 |
-3.628 |
54 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.74 |
-3.577 |
-1.419 |
55 |
H11 |
H |
H11 |
N |
N |
N |
0 |
6.374 |
-3.259 |
-2.025 |
56 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.767 |
-2.304 |
1.32 |
57 |
H13 |
H |
H13 |
N |
N |
N |
0 |
8.115 |
-2.338 |
-0.426 |
58 |
H14 |
H |
H14 |
N |
N |
N |
0 |
6.35 |
-0.417 |
2.266 |
59 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.372 |
0.539 |
1.127 |
60 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.089 |
-1.211 |
1.292 |
61 |
H17 |
H |
H17 |
N |
N |
N |
0 |
8.144 |
-0.507 |
2.399 |
62 |
H18 |
H |
H18 |
N |
N |
N |
0 |
9.708 |
-0.441 |
1.577 |
63 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-11.865 |
1.689 |
-1.258 |
64 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-10.167 |
3.991 |
-2.593 |
65 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.53 |
1.037 |
1.288 |
66 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-7.583 |
2.371 |
1.817 |
67 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-6.92 |
1.231 |
3.014 |
68 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-9.367 |
1.039 |
3.711 |
69 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-9.964 |
1.964 |
2.313 |
70 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-10.536 |
0.301 |
2.591 |
71 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-7.797 |
-0.965 |
3.287 |
72 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-9.767 |
-1.862 |
1.353 |
73 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-5.634 |
-0.414 |
2.009 |
74 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-5.097 |
-1.673 |
-0.461 |
75 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.778 |
-2.84 |
0.844 |
76 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-0.916 |
-0.615 |
0.675 |
77 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-0.379 |
-1.874 |
-1.795 |
78 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-0.06 |
-3.041 |
-0.49 |
79 |
H35 |
H |
H35 |
N |
N |
N |
0 |
7.138 |
-0.635 |
-1.905 |
80 |
H36 |
H |
H36 |
N |
N |
N |
0 |
5.354 |
1.093 |
-2.332 |
81 |
H37 |
H |
H37 |
N |
N |
N |
0 |
5.149 |
1.253 |
-0.58 |
82 |
H38 |
H |
H38 |
N |
N |
N |
0 |
7.76 |
1.544 |
-2.123 |
83 |
H39 |
H |
H39 |
N |
N |
N |
0 |
6.258 |
3.376 |
-2.341 |
84 |
H40 |
H |
H40 |
N |
N |
N |
0 |
5.394 |
-2.938 |
0.848 |
85 |
H41 |
H |
H41 |
N |
N |
N |
0 |
6.533 |
-4.13 |
0.226 |
86 |
H42 |
H |
H42 |
N |
N |
N |
0 |
8.825 |
-0.13 |
-0.403 |
87 |
H43 |
H |
H43 |
N |
N |
N |
0 |
9.557 |
1.384 |
3.245 |
88 |
H44 |
H |
H44 |
N |
N |
N |
0 |
7.022 |
1.562 |
3.108 |
89 |
H45 |
H |
H45 |
N |
N |
N |
0 |
7.84 |
3.135 |
2.975 |
90 |
H46 |
H |
H46 |
N |
N |
N |
0 |
5.988 |
2.108 |
1.134 |
91 |
H47 |
H |
H47 |
N |
N |
N |
0 |
7.063 |
3.483 |
0.913 |
92 |
H48 |
H |
H48 |
N |
N |
N |
0 |
9.782 |
1.889 |
-0.846 |
93 |
H49 |
H |
H49 |
N |
N |
N |
0 |
9.032 |
3.436 |
-0.342 |
94 |
H51 |
H |
H51 |
N |
N |
N |
0 |
11.413 |
2.665 |
2.546 |
95 |
H52 |
H |
H52 |
N |
N |
N |
0 |
11.527 |
3.336 |
0.804 |
MYM : Chemical Bonds
Total Number of Bonds: 98
MYM : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MYM |
6omr ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725221076584) |
Bound ligand
|
1 |
1 |
|