3D structure for PAS219 (DB03114)

5287461
  -OEChem-10051720093D

39 40  0     1  0  0  0  0  0999 V2000
    0.5468   -2.3262   -0.4493 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8947   -1.5894   -0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.2864    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.4881    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.8392   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    1.0646    2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -0.4358    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.1403    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    0.6465   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    0.8225    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    1.3281   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.8916    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.0651    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -0.0851   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.7432    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    0.2950   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    1.9624   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.5140   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.3478   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    0.3593    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.2194   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.8661    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.6593    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.2154   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.4021   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    1.2746    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    0.0706    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    0.6061   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    2.1348   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.3119   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    2.7148    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.8747    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.3208    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -4.3231    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.3117   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    2.6296    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    1.8157   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.2973   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6098    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 34  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[P@@](=O)(OCC1CCCCC1)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

> <INCHI_KEY>
YBEVTZVQKMYQPM-UHFFFAOYSA-N

> <FORMULA>
C14H19O5P

> <MOLECULAR_WEIGHT>
298.2714

> <EXACT_MASS>
298.09701023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999976656026806

> <JCHEM_AVERAGE_POLARIZABILITY>
29.556507454847978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyclohexylmethoxy)(2-formylphenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.220561684333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3681757907105012

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300561487310526

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
75.7231

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 PAS219 (DB03114)

Structure for PAS219 (DB03114)