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PLK : Summary
Code ![](/pdbe/static/images/help.png)
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PLK
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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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(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID
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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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C15 H25 N2 O7 P
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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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376.342 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 |
O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YMKBKDGGJWGJOL-GFCCVEGCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (25 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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2011-05-30
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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PLK : Atoms of Molecule
Total Number of Atoms: 50
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.681 |
-3.16 |
-2.066 |
2 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.217 |
-2.984 |
-0.619 |
3 |
C16 |
C |
C16 |
N |
N |
N |
0 |
3.59 |
-2.037 |
0.977 |
4 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-0.797 |
-4.076 |
-0.271 |
5 |
C14 |
C |
C14 |
N |
N |
N |
0 |
1.421 |
-3.088 |
0.319 |
6 |
C15 |
C |
C15 |
R |
N |
N |
0 |
2.357 |
-1.901 |
0.082 |
7 |
C17 |
C |
C17 |
N |
N |
N |
0 |
4.568 |
-0.936 |
0.656 |
8 |
O11 |
O |
O11 |
N |
N |
N |
0 |
5.73 |
-0.856 |
1.322 |
9 |
O12 |
O |
O12 |
N |
N |
N |
0 |
4.305 |
-0.126 |
-0.201 |
10 |
N11 |
N |
N11 |
N |
N |
N |
0 |
1.654 |
-0.652 |
0.403 |
11 |
C21 |
C |
C21 |
N |
N |
N |
0 |
1.158 |
0.002 |
-0.815 |
12 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
0.579 |
1.348 |
-0.463 |
13 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
1.375 |
2.488 |
-0.462 |
14 |
O21 |
O |
O21 |
N |
N |
N |
0 |
2.694 |
2.408 |
-0.78 |
15 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
0.804 |
3.708 |
-0.132 |
16 |
C25 |
C |
C25 |
N |
N |
N |
0 |
1.655 |
4.953 |
-0.127 |
17 |
N21 |
N |
N21 |
N |
Y |
N |
0 |
-0.475 |
3.791 |
0.176 |
18 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-1.257 |
2.73 |
0.184 |
19 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-0.761 |
1.48 |
-0.138 |
20 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-1.667 |
0.276 |
-0.131 |
21 |
O22 |
O |
O22 |
N |
N |
N |
0 |
-2.99 |
0.676 |
0.234 |
22 |
P |
P |
P |
N |
N |
N |
0 |
-4.22 |
-0.356 |
0.342 |
23 |
H131 |
H |
H131 |
N |
N |
N |
0 |
-0.33 |
-5.054 |
-0.387 |
24 |
O1P |
O |
O1P |
N |
N |
N |
0 |
-5.519 |
0.414 |
0.9 |
25 |
O2P |
O |
O2P |
N |
N |
N |
0 |
-4.54 |
-0.965 |
-1.114 |
26 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-3.862 |
-1.454 |
1.268 |
27 |
H111 |
H |
H111 |
N |
N |
N |
0 |
1.403 |
-2.382 |
-2.314 |
28 |
H112 |
H |
H112 |
N |
N |
N |
0 |
1.147 |
-4.139 |
-2.181 |
29 |
H113 |
H |
H113 |
N |
N |
N |
0 |
-0.177 |
-3.086 |
-2.734 |
30 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.25 |
-2.005 |
-0.504 |
31 |
H132 |
H |
H132 |
N |
N |
N |
0 |
-1.127 |
-3.95 |
0.76 |
32 |
H133 |
H |
H133 |
N |
N |
N |
0 |
-1.655 |
-4.002 |
-0.94 |
33 |
H141 |
H |
H141 |
N |
N |
N |
0 |
1.077 |
-3.079 |
1.354 |
34 |
H142 |
H |
H142 |
N |
N |
N |
0 |
1.956 |
-4.017 |
0.122 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.666 |
-1.886 |
-0.963 |
36 |
H161 |
H |
H161 |
N |
N |
N |
0 |
3.29 |
-1.964 |
2.022 |
37 |
H162 |
H |
H162 |
N |
N |
N |
0 |
4.062 |
-3.004 |
0.801 |
38 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.903 |
-0.817 |
1.056 |
39 |
HA |
H |
HA |
N |
N |
N |
0 |
6.325 |
-0.132 |
1.081 |
40 |
H211 |
H |
H211 |
N |
N |
N |
0 |
1.981 |
0.133 |
-1.518 |
41 |
H212 |
H |
H212 |
N |
N |
N |
0 |
0.386 |
-0.618 |
-1.271 |
42 |
H253 |
H |
H253 |
N |
N |
N |
0 |
2.682 |
4.69 |
0.127 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
2.88 |
2.523 |
-1.722 |
44 |
H251 |
H |
H251 |
N |
N |
N |
0 |
1.632 |
5.413 |
-1.115 |
45 |
H252 |
H |
H252 |
N |
N |
N |
0 |
1.266 |
5.655 |
0.611 |
46 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-2.3 |
2.839 |
0.443 |
47 |
H281 |
H |
H281 |
N |
N |
N |
0 |
-1.684 |
-0.172 |
-1.125 |
48 |
H282 |
H |
H282 |
N |
N |
N |
0 |
-1.296 |
-0.453 |
0.589 |
49 |
H1P |
H |
H1P |
N |
N |
N |
0 |
-6.3 |
-0.149 |
0.991 |
50 |
H2P |
H |
H2P |
N |
N |
N |
0 |
-4.783 |
-0.3 |
-1.773 |
PLK : Chemical Bonds
Total Number of Bonds: 50
PLK : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
PLK |
4ao4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724140305104) |
Bound ligand
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3 |
1 |
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