3D structure for 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One (DB03944)

446286
  -OEChem-10051720253D

53 56  0     1  0  0  0  0  0999 V2000
    6.9012   -0.5750    1.2201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    1.7651    1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    1.1832   -1.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376   -0.1906    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939    1.0487    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.2456    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    1.3468   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    1.5231   -0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -2.7027   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.5552   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -1.4575   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.2320   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.1289   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.1096   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0885   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.0764    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    0.7235    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.1812    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    0.1946   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -1.0488    0.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3482    0.4841    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -1.7098   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.9497   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.2039    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    0.7250   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -0.4287    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    0.7799    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    0.0356    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    1.8781   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991   -1.3955    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -3.5903   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -2.8437    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.6191   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -3.3818   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.2863   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.6298   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.9767   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.9935    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    2.1332    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.7673    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.0075   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -1.0408   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -2.6127   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    1.4782   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.5696    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -0.9660    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    2.3700   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    1.2297   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    2.8022   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    2.1699   -3.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6303   -1.4199   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -1.4269    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4824   -2.2678    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 27  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

> <INCHI_KEY>
IZLRMTJLQCLMKF-CYBMUJFWSA-N

> <FORMULA>
C22H23N3O4S

> <MOLECULAR_WEIGHT>
425.501

> <EXACT_MASS>
425.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.3049047941253934e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89027561121751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.411851008666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361871007186265

> <JCHEM_PKA_STRONGEST_BASIC>
0.6160458682624405

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
116.87189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One (DB03944)

Structure for 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One (DB03944)