3D structure for 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID (DB08001)

449162
  -OEChem-10051721123D

50 52  0     0  0  0  0  0  0999 V2000
   -4.9376    1.3659   -0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.3247    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.4906    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    0.5524   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7297   -1.4542   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    1.7500   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.8553   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.4316   -2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    0.5417   -1.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.4022    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    0.6673    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.6061    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.7356    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4478    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.7811    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -0.6307   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.6954    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.8267    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    3.4933    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    0.7524    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.1310    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.4617    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.3010    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.3629   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.3568   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -1.7266   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -2.2333    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -1.2889    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -2.2270    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.6122   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    2.7860   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.3326    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    3.3256    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -2.3641    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -1.3068    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    3.3989    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    4.5668    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.2799    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -0.5334    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.1077    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.0169    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.9752    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -1.2898    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.9539    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -2.9033   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    1.1406   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153   -2.2357   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    2.4260   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    3.6243   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    3.1270   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  5 47  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 26  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(=CC=C1)C1=C(CO)C(=NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

> <INCHI_KEY>
DQSRCEFDWMQCCV-GQCTYLIASA-N

> <FORMULA>
C22H19NO8

> <MOLECULAR_WEIGHT>
425.3882

> <EXACT_MASS>
425.111066589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0009259600852622

> <JCHEM_AVERAGE_POLARIZABILITY>
42.566306427987726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.707730335

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781717148273179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.860289821323718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1213079339978878

> <JCHEM_POLAR_SURFACE_AREA>
139.32000000000002

> <JCHEM_REFRACTIVITY>
111.61439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 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 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID (DB08001)

Structure for 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID (DB08001)