Chemical Components in the PDB

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2OV : Summary

Code

2OV

One-letter code

X

Molecule name

(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.7.6 [(1R,3S,4S,6R)-2,5-bis(phenylmethoxy)-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C20 H28 O18 P4

Formal charge

0

Molecular weight

680.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 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 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 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

IUPAC InChI

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

ZTUVPCVFCISGDF-YUNYCSSDSA-N
2OV

wwPDB Information

Atom count

70 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-18

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CE7 CZ5 C C doub 1.38 N Y
2 CE7 CD7 C C sing 1.38 N Y
3 CZ5 CE5 C C sing 1.38 N Y
4 CD7 CB5 C C doub 1.38 N Y
5 O44 PA4 O P doub 1.48 N N
6 CE5 CD5 C C doub 1.38 N Y
7 O24 PA4 O P sing 1.61 N N
8 CB5 CD5 C C sing 1.38 N Y
9 CB5 CA5 C C sing 1.51 N N
10 PA4 O34 P O sing 1.61 N N
11 PA4 O14 P O sing 1.61 N N
12 CA5 O15 C O sing 1.43 N N
13 O23 PA3 O P doub 1.48 N N
14 O14 C4 O C sing 1.43 N N
15 O15 C5 O C sing 1.43 N N
16 O43 PA3 O P sing 1.61 N N
17 PA3 O13 P O sing 1.61 N N
18 PA3 O33 P O sing 1.61 N N
19 C4 C5 C C sing 1.53 N N
20 C4 C3 C C sing 1.53 N N
21 C5 C6 C C sing 1.53 N N
22 O13 C3 O C sing 1.43 N N
23 O36 PA6 O P doub 1.48 N N
24 C3 C2 C C sing 1.53 N N
25 C6 O16 C O sing 1.43 N N
26 C6 C1 C C sing 1.53 N N
27 O16 PA6 O P sing 1.61 N N
28 PA6 O46 P O sing 1.61 N N
29 PA6 O26 P O sing 1.61 N N
30 C2 O12 C O sing 1.43 N N
31 C2 C1 C C sing 1.53 N N
32 O12 CA2 O C sing 1.43 N N
33 C1 O11 C O sing 1.43 N N
34 CD2 CE2 C C doub 1.38 N Y
35 CD2 CB2 C C sing 1.38 N Y
36 CE2 CZ C C sing 1.38 N Y
37 CA2 CB2 C C sing 1.51 N N
38 CB2 CD1 C C doub 1.38 N Y
39 O11 PA1 O P sing 1.61 N N
40 CZ CE1 C C doub 1.38 N Y
41 CD1 CE1 C C sing 1.38 N Y
42 O21 PA1 O P doub 1.48 N N
43 PA1 O31 P O sing 1.61 N N
44 PA1 O41 P O sing 1.61 N N
45 CD5 H1 C H sing 1.08 N N
46 CE5 H2 C H sing 1.08 N N
47 CZ5 H3 C H sing 1.08 N N
48 CE7 H4 C H sing 1.08 N N
49 CD7 H5 C H sing 1.08 N N
50 CA5 H6 C H sing 1.09 N N
51 CA5 H7 C H sing 1.09 N N
52 C5 H8 C H sing 1.09 N N
53 C6 H9 C H sing 1.09 N N
54 O46 H10 O H sing 0.97 N N
55 O26 H11 O H sing 0.97 N N
56 C1 H12 C H sing 1.09 N N
57 O41 H13 O H sing 0.97 N N
58 O31 H14 O H sing 0.97 N N
59 C4 H15 C H sing 1.09 N N
60 O34 H16 O H sing 0.97 N N
61 O24 H17 O H sing 0.97 N N
62 C3 H18 C H sing 1.09 N N
63 O43 H19 O H sing 0.97 N N
64 O33 H20 O H sing 0.97 N N
65 C2 H21 C H sing 1.09 N N
66 CA2 H22 C H sing 1.09 N N
67 CA2 H23 C H sing 1.09 N N
68 CD2 H24 C H sing 1.08 N N
69 CE2 H25 C H sing 1.08 N N
70 CZ H26 C H sing 1.08 N N
71 CE1 H27 C H sing 1.08 N N
72 CD1 H28 C H sing 1.08 N N



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 Bound ligand 1 1