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K64 : Summary
Code ![](/pdbe/static/images/help.png)
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K64
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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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3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE
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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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C32 H37 N3 O5 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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575.718 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 |
10.04 |
O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C |
SMILES
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CACTVS |
3.341 |
Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,28,31,36,40H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,28+,31+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WPVYXAHRMQZVED-BOBPPRSMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (41 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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2002-10-14
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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K64 : Atoms of Molecule
Total Number of Atoms: 78
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-7.171 |
-2.291 |
2.428 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-6.197 |
-1.514 |
3.027 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-5.174 |
-0.979 |
2.272 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-5.12 |
-1.223 |
0.899 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-6.106 |
-2.003 |
0.295 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-7.126 |
-2.539 |
1.063 |
7 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-6.055 |
-2.271 |
-1.187 |
8 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-4.024 |
-0.652 |
0.087 |
9 |
N14 |
N |
N14 |
N |
N |
N |
0 |
-3.011 |
0.004 |
0.687 |
10 |
C15 |
C |
C15 |
S |
N |
N |
0 |
-1.926 |
0.57 |
-0.118 |
11 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-2.332 |
1.957 |
-0.619 |
12 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-0.683 |
0.685 |
0.726 |
13 |
C19 |
C |
C19 |
R |
N |
N |
0 |
0.675 |
0.694 |
0.07 |
14 |
N20 |
N |
N20 |
N |
N |
N |
0 |
1.638 |
1.373 |
0.948 |
15 |
C21 |
C |
C21 |
R |
N |
N |
0 |
2.956 |
1.212 |
0.33 |
16 |
C22 |
C |
C22 |
N |
N |
N |
0 |
3.92 |
2.387 |
0.609 |
17 |
S23 |
S |
S23 |
N |
N |
N |
0 |
2.827 |
3.572 |
1.497 |
18 |
C24 |
C |
C24 |
N |
N |
N |
0 |
1.215 |
2.802 |
1.023 |
19 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-3.493 |
1.826 |
-1.571 |
20 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
-4.789 |
1.874 |
-1.092 |
21 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-5.854 |
1.754 |
-1.965 |
22 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-5.623 |
1.587 |
-3.318 |
23 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
-4.328 |
1.541 |
-3.798 |
24 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
-3.263 |
1.665 |
-2.925 |
25 |
O41 |
O |
O41 |
N |
N |
N |
0 |
-0.774 |
0.77 |
1.927 |
26 |
O44 |
O |
O44 |
N |
N |
N |
0 |
0.597 |
1.386 |
-1.177 |
27 |
C45 |
C |
C45 |
N |
N |
N |
0 |
5.083 |
1.942 |
1.497 |
28 |
C49 |
C |
C49 |
N |
N |
N |
0 |
4.433 |
2.991 |
-0.7 |
29 |
C53 |
C |
C53 |
N |
N |
N |
0 |
3.58 |
-0.057 |
0.85 |
30 |
N55 |
N |
N55 |
N |
N |
N |
0 |
4.563 |
-0.659 |
0.153 |
31 |
C56 |
C |
C56 |
N |
N |
N |
0 |
5.17 |
-1.893 |
0.659 |
32 |
O57 |
O |
O57 |
N |
N |
N |
0 |
3.198 |
-0.536 |
1.897 |
33 |
O60 |
O |
O60 |
N |
N |
N |
0 |
-8.086 |
-3.304 |
0.479 |
34 |
O62 |
O |
O62 |
N |
N |
N |
0 |
-4.037 |
-0.774 |
-1.123 |
35 |
C63 |
C |
C63 |
N |
Y |
N |
0 |
6.235 |
-2.359 |
-0.3 |
36 |
C66 |
C |
C66 |
N |
Y |
N |
0 |
5.96 |
-3.371 |
-1.201 |
37 |
C67 |
C |
C67 |
N |
Y |
N |
0 |
6.936 |
-3.798 |
-2.081 |
38 |
C68 |
C |
C68 |
N |
Y |
N |
0 |
8.188 |
-3.211 |
-2.062 |
39 |
C69 |
C |
C69 |
N |
Y |
N |
0 |
8.462 |
-2.197 |
-1.164 |
40 |
C70 |
C |
C70 |
N |
Y |
N |
0 |
7.485 |
-1.769 |
-0.285 |
41 |
C75 |
C |
C75 |
N |
N |
N |
0 |
7.784 |
-0.663 |
0.694 |
42 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-7.97 |
-2.707 |
3.024 |
43 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-6.238 |
-1.325 |
4.09 |
44 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.415 |
-0.373 |
2.744 |
45 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-6.508 |
-1.437 |
-1.723 |
46 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-5.017 |
-2.383 |
-1.501 |
47 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-6.602 |
-3.187 |
-1.41 |
48 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-3.001 |
0.101 |
1.652 |
49 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-1.728 |
-0.081 |
-0.97 |
50 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.625 |
2.578 |
0.227 |
51 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-1.49 |
2.418 |
-1.135 |
52 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.001 |
-0.332 |
-0.103 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.825 |
1.118 |
-0.748 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.87 |
3.167 |
0.056 |
55 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.46 |
2.954 |
1.795 |
56 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.969 |
2.004 |
-0.035 |
57 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-6.866 |
1.791 |
-1.591 |
58 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-6.455 |
1.493 |
-4.0 |
59 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-4.147 |
1.41 |
-4.854 |
60 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-2.25 |
1.628 |
-3.299 |
61 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-0.074 |
0.933 |
-1.707 |
62 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.692 |
1.478 |
2.403 |
63 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.699 |
1.223 |
0.957 |
64 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.688 |
2.809 |
1.765 |
65 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.023 |
3.881 |
-0.483 |
66 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.055 |
2.261 |
-1.218 |
67 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.587 |
3.26 |
-1.332 |
68 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.869 |
-0.276 |
-0.684 |
69 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.404 |
-2.663 |
0.753 |
70 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.617 |
-1.704 |
1.635 |
71 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-8.793 |
-2.704 |
0.205 |
72 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.982 |
-3.829 |
-1.216 |
73 |
H6 |
H |
H6 |
N |
N |
N |
0 |
6.722 |
-4.59 |
-2.783 |
74 |
H5 |
H |
H5 |
N |
N |
N |
0 |
8.951 |
-3.545 |
-2.749 |
75 |
H4 |
H |
H4 |
N |
N |
N |
0 |
9.44 |
-1.738 |
-1.15 |
76 |
H1 |
H |
H1 |
N |
N |
N |
0 |
7.541 |
0.299 |
0.241 |
77 |
H2 |
H |
H2 |
N |
N |
N |
0 |
7.185 |
-0.802 |
1.594 |
78 |
H3 |
H |
H3 |
N |
N |
N |
0 |
8.842 |
-0.684 |
0.954 |
K64 : Chemical Bonds
Total Number of Bonds: 81
K64 : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
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