3D structure for AP-001 (DB18511)

16042541
  -OEChem-09272316293D

58 57  0     1  0  0  0  0  0999 V2000
    3.4123    2.9019    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    0.6099    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.5296    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.4491    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.9459   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    2.0712   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7512    0.6278    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8353   -0.5108   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.2978   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -1.0232   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -0.0288   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.6490   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8444    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.9821   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.8541    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -2.3496   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -2.7210    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -2.5891   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -2.1348    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -2.2593   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.0235   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    2.5827   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    2.6043   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.9925   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -2.7258   -2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.2691    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.9478   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.4147   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.0876    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.4570    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -0.5948   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.2752   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9492   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -0.6719   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -1.1814   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.3972   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    3.6394   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.2264    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    2.4831   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.7943    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -2.0737    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -3.0396   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -3.7058    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -3.5499    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -1.9407    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -3.1834    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1829   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7155   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    1.0365    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    3.5585   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    2.9141    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    3.5908   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    1.0046    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.2382    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.2548   -3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -3.8115   -2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.4658   -3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.9765    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 51  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 26  1  0  0  0  0
  3 58  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  2  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CRDZYJSQHCXHEG-SFVBTVKNSA-N/SDF?record_type=3d

> <SMILES>
CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1

> <INCHI_KEY>
CRDZYJSQHCXHEG-SFVBTVKNSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0590738804209293

> <JCHEM_AVERAGE_POLARIZABILITY>
41.59942250033028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <JCHEM_LOGP>
4.290842693666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815640074612506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3076848340144305

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
114.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
protectin D1

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for AP-001 (DB18511)

Structure for AP-001 (DB18511)