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96F : Summary
Code ![](/pdbe/static/images/help.png)
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96F
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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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1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
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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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C22 H20 O7
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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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396.39 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 |
CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C |
SMILES
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CACTVS |
3.385 |
CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GKTUDYUEHORVMC-JOCHJYFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (29 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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2018-01-24
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-25
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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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96F : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CBA |
C |
C1 |
N |
N |
N |
0 |
7.695 |
1.604 |
0.899 |
2 |
CAZ |
C |
C2 |
N |
N |
N |
0 |
6.503 |
1.318 |
-0.016 |
3 |
CAX |
C |
C3 |
R |
N |
N |
0 |
5.488 |
0.446 |
0.726 |
4 |
CAY |
C |
C4 |
N |
N |
N |
0 |
6.181 |
-0.818 |
1.239 |
5 |
OBB |
O |
O1 |
N |
N |
N |
0 |
4.95 |
1.176 |
1.83 |
6 |
CAW |
C |
C5 |
N |
N |
N |
0 |
4.374 |
0.062 |
-0.213 |
7 |
OBC |
O |
O2 |
N |
N |
N |
0 |
4.593 |
-0.054 |
-1.395 |
8 |
CAV |
C |
C6 |
N |
N |
N |
0 |
2.986 |
-0.177 |
0.322 |
9 |
CAT |
C |
C7 |
N |
N |
N |
0 |
2.066 |
-0.545 |
-0.813 |
10 |
OAU |
O |
O3 |
N |
N |
N |
0 |
2.495 |
-0.606 |
-1.946 |
11 |
CAM |
C |
C8 |
N |
Y |
N |
0 |
0.648 |
-0.828 |
-0.548 |
12 |
CAL |
C |
C9 |
N |
Y |
N |
0 |
0.25 |
-2.115 |
-0.179 |
13 |
CAS |
C |
C10 |
N |
N |
N |
0 |
1.278 |
-3.211 |
-0.055 |
14 |
CAK |
C |
C11 |
N |
Y |
N |
0 |
-1.081 |
-2.391 |
0.073 |
15 |
CAH |
C |
C12 |
N |
Y |
N |
0 |
-2.038 |
-1.387 |
-0.039 |
16 |
CAG |
C |
C13 |
N |
N |
N |
0 |
-3.465 |
-1.679 |
0.233 |
17 |
OAO |
O |
O4 |
N |
N |
N |
0 |
-3.855 |
-2.827 |
0.31 |
18 |
CAA |
C |
C14 |
N |
Y |
N |
0 |
-4.409 |
-0.555 |
0.408 |
19 |
CAF |
C |
C15 |
N |
Y |
N |
0 |
-5.675 |
-0.77 |
0.941 |
20 |
CAE |
C |
C16 |
N |
Y |
N |
0 |
-6.55 |
0.293 |
1.1 |
21 |
CAD |
C |
C17 |
N |
Y |
N |
0 |
-6.176 |
1.57 |
0.733 |
22 |
CAC |
C |
C18 |
N |
Y |
N |
0 |
-4.912 |
1.808 |
0.198 |
23 |
OAR |
O |
O5 |
N |
N |
N |
0 |
-4.549 |
3.065 |
-0.16 |
24 |
CAB |
C |
C19 |
N |
Y |
N |
0 |
-4.02 |
0.746 |
0.034 |
25 |
CAJ |
C |
C20 |
N |
N |
N |
0 |
-2.675 |
0.974 |
-0.528 |
26 |
OAP |
O |
O6 |
N |
N |
N |
0 |
-2.411 |
2.023 |
-1.083 |
27 |
CAI |
C |
C21 |
N |
Y |
N |
0 |
-1.654 |
-0.085 |
-0.411 |
28 |
CAN |
C |
C22 |
N |
Y |
N |
0 |
-0.308 |
0.198 |
-0.66 |
29 |
OAQ |
O |
O7 |
N |
N |
N |
0 |
0.071 |
1.448 |
-1.011 |
30 |
HBB |
H |
H1 |
N |
N |
N |
0 |
8.418 |
2.226 |
0.37 |
31 |
HBC |
H |
H2 |
N |
N |
N |
0 |
7.351 |
2.127 |
1.791 |
32 |
HBA |
H |
H3 |
N |
N |
N |
0 |
8.166 |
0.664 |
1.188 |
33 |
HA2 |
H |
H4 |
N |
N |
N |
0 |
6.032 |
2.258 |
-0.305 |
34 |
HA1 |
H |
H5 |
N |
N |
N |
0 |
6.847 |
0.795 |
-0.909 |
35 |
HAY |
H |
H6 |
N |
N |
N |
0 |
6.987 |
-0.54 |
1.918 |
36 |
HAZ |
H |
H7 |
N |
N |
N |
0 |
5.458 |
-1.439 |
1.768 |
37 |
HA0 |
H |
H8 |
N |
N |
N |
0 |
6.591 |
-1.375 |
0.397 |
38 |
HBE |
H |
H9 |
N |
N |
N |
0 |
4.495 |
1.992 |
1.578 |
39 |
H1 |
H |
H10 |
N |
N |
N |
0 |
3.011 |
-0.991 |
1.047 |
40 |
HAV |
H |
H11 |
N |
N |
N |
0 |
2.622 |
0.729 |
0.806 |
41 |
HAS |
H |
H14 |
N |
N |
N |
0 |
1.732 |
-3.172 |
0.935 |
42 |
HAT |
H |
H15 |
N |
N |
N |
0 |
0.797 |
-4.178 |
-0.197 |
43 |
HAU |
H |
H16 |
N |
N |
N |
0 |
2.048 |
-3.073 |
-0.814 |
44 |
HAK |
H |
H17 |
N |
N |
N |
0 |
-1.379 |
-3.389 |
0.358 |
45 |
HAF |
H |
H18 |
N |
N |
N |
0 |
-5.978 |
-1.766 |
1.23 |
46 |
HAE |
H |
H19 |
N |
N |
N |
0 |
-7.532 |
0.121 |
1.514 |
47 |
HAD |
H |
H20 |
N |
N |
N |
0 |
-6.867 |
2.389 |
0.862 |
48 |
HAR |
H |
H21 |
N |
N |
N |
0 |
-4.127 |
3.569 |
0.549 |
49 |
HAQ |
H |
H22 |
N |
N |
N |
0 |
0.296 |
2.016 |
-0.262 |
96F : Chemical Bonds
Total Number of Bonds: 51
96F : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
96F |
5z4f ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724386575722) |
Bound ligand
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1 |
1 |
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