![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
2OV : Summary
Code ![](/pdbe/static/images/help.png)
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2OV
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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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(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
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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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C20 H28 O18 P4
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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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680.321 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=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O |
SMILES
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CACTVS |
3.385 |
O[P](O)(=O)O[CH]1[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc3ccccc3)[CH]1O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[P](O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZTUVPCVFCISGDF-YUNYCSSDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (42 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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2013-12-18
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Last modified at ![](/pdbe/static/images/help.png)
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2014-03-28
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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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2OV : Atoms of Molecule
Total Number of Atoms: 70
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CD5 |
C |
CD5 |
N |
Y |
N |
0 |
4.766 |
2.819 |
-0.382 |
2 |
CE5 |
C |
CE5 |
N |
Y |
N |
0 |
5.796 |
3.413 |
0.323 |
3 |
CZ5 |
C |
CZ5 |
N |
Y |
N |
0 |
6.508 |
2.682 |
1.255 |
4 |
CE7 |
C |
CE7 |
N |
Y |
N |
0 |
6.19 |
1.356 |
1.483 |
5 |
CD7 |
C |
CD7 |
N |
Y |
N |
0 |
5.159 |
0.762 |
0.779 |
6 |
CB5 |
C |
CB5 |
N |
Y |
N |
0 |
4.444 |
1.495 |
-0.149 |
7 |
CA5 |
C |
CA5 |
N |
N |
N |
0 |
3.32 |
0.847 |
-0.917 |
8 |
O15 |
O |
O15 |
N |
N |
N |
0 |
2.096 |
1.011 |
-0.198 |
9 |
C5 |
C |
C5 |
N |
N |
N |
0 |
0.961 |
0.429 |
-0.843 |
10 |
C6 |
C |
C6 |
R |
N |
N |
0 |
-0.295 |
1.225 |
-0.482 |
11 |
O16 |
O |
O16 |
N |
N |
N |
0 |
-0.142 |
2.578 |
-0.916 |
12 |
PA6 |
P |
PA6 |
N |
N |
N |
0 |
-0.188 |
3.833 |
0.093 |
13 |
O36 |
O |
O36 |
N |
N |
N |
0 |
-1.449 |
3.798 |
0.866 |
14 |
O46 |
O |
O46 |
N |
N |
N |
0 |
1.063 |
3.756 |
1.103 |
15 |
O26 |
O |
O26 |
N |
N |
N |
0 |
-0.113 |
5.202 |
-0.751 |
16 |
C1 |
C |
C1 |
R |
N |
N |
0 |
-1.51 |
0.603 |
-1.173 |
17 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-2.682 |
1.346 |
-0.836 |
18 |
PA1 |
P |
PA1 |
N |
N |
N |
0 |
-3.602 |
2.079 |
-1.935 |
19 |
O41 |
O |
O41 |
N |
N |
N |
0 |
-4.9 |
2.705 |
-1.217 |
20 |
O31 |
O |
O31 |
N |
N |
N |
0 |
-2.76 |
3.255 |
-2.642 |
21 |
O21 |
O |
O21 |
N |
N |
N |
0 |
-4.029 |
1.096 |
-2.956 |
22 |
C4 |
C |
C4 |
S |
N |
N |
0 |
0.797 |
-1.02 |
-0.379 |
23 |
O14 |
O |
O14 |
N |
N |
N |
0 |
1.97 |
-1.763 |
-0.717 |
24 |
PA4 |
P |
PA4 |
N |
N |
N |
0 |
2.89 |
-2.496 |
0.383 |
25 |
O44 |
O |
O44 |
N |
N |
N |
0 |
3.317 |
-1.513 |
1.403 |
26 |
O34 |
O |
O34 |
N |
N |
N |
0 |
2.048 |
-3.672 |
1.089 |
27 |
O24 |
O |
O24 |
N |
N |
N |
0 |
4.188 |
-3.122 |
-0.335 |
28 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-0.418 |
-1.642 |
-1.07 |
29 |
O13 |
O |
O13 |
N |
N |
N |
0 |
-0.571 |
-2.995 |
-0.636 |
30 |
PA3 |
P |
PA3 |
N |
N |
N |
0 |
-0.524 |
-4.25 |
-1.645 |
31 |
O43 |
O |
O43 |
N |
N |
N |
0 |
-0.599 |
-5.619 |
-0.801 |
32 |
O33 |
O |
O33 |
N |
N |
N |
0 |
-1.775 |
-4.172 |
-2.655 |
33 |
O23 |
O |
O23 |
N |
N |
N |
0 |
0.737 |
-4.215 |
-2.418 |
34 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-1.673 |
-0.846 |
-0.709 |
35 |
O12 |
O |
O12 |
N |
N |
N |
0 |
-1.864 |
-0.874 |
0.707 |
36 |
CA2 |
C |
CA2 |
N |
N |
N |
0 |
-3.233 |
-0.794 |
1.111 |
37 |
CB2 |
C |
CB2 |
N |
Y |
N |
0 |
-3.315 |
-0.832 |
2.615 |
38 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
-3.427 |
-2.044 |
3.271 |
39 |
CE2 |
C |
CE2 |
N |
Y |
N |
0 |
-3.503 |
-2.078 |
4.651 |
40 |
CZ |
C |
CZ |
N |
Y |
N |
0 |
-3.467 |
-0.901 |
5.375 |
41 |
CE1 |
C |
CE1 |
N |
Y |
N |
0 |
-3.355 |
0.311 |
4.719 |
42 |
CD1 |
C |
CD1 |
N |
Y |
N |
0 |
-3.274 |
0.345 |
3.339 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.21 |
3.39 |
-1.11 |
44 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.045 |
4.449 |
0.144 |
45 |
H3 |
H |
H3 |
N |
N |
N |
0 |
7.313 |
3.146 |
1.805 |
46 |
H4 |
H |
H4 |
N |
N |
N |
0 |
6.746 |
0.784 |
2.211 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
4.911 |
-0.274 |
0.957 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.232 |
1.316 |
-1.897 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.53 |
-0.216 |
-1.04 |
50 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.107 |
0.45 |
-1.923 |
51 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.44 |
1.204 |
0.598 |
52 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.925 |
3.774 |
0.664 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.136 |
6.001 |
-0.206 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.364 |
0.624 |
-2.253 |
55 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.501 |
3.163 |
-1.821 |
56 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.448 |
3.937 |
-2.031 |
57 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.652 |
-1.041 |
0.701 |
58 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.736 |
-4.354 |
0.479 |
59 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.789 |
-3.58 |
0.269 |
60 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.272 |
-1.621 |
-2.15 |
61 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.576 |
-6.418 |
-1.346 |
62 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.637 |
-4.191 |
-2.216 |
63 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-2.539 |
-1.289 |
-1.201 |
64 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.665 |
0.137 |
0.746 |
65 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-3.783 |
-1.638 |
0.696 |
66 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.455 |
-2.963 |
2.706 |
67 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-3.591 |
-3.025 |
5.163 |
68 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.527 |
-0.928 |
6.453 |
69 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-3.327 |
1.23 |
5.284 |
70 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-3.182 |
1.291 |
2.827 |
2OV : Chemical Bonds
Total Number of Bonds: 72
2OV : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2OV |
4nzo ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725732324006) |
Bound ligand
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1 |
1 |
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