3D structure for 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE (DB08248)

447655
  -OEChem-10051721173D

50 53  0     0  0  0  0  0  0999 V2000
    3.8299    0.4169   -0.8914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    1.0095   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    0.3455   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.6673   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.0570    0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.7260   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -3.1805    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -3.0968    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -2.9503   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.5736    0.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    3.1171   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    3.6465    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    3.8072   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    5.1672    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    5.3275   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    5.8493    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.6012   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -0.3602   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.0674   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.4532   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -2.4060    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385   -1.8868   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -2.6593    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -1.0511   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.4851   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -3.3966    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -1.7899    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -2.9626    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    3.3473   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.3520    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    3.2076    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    3.4706   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    3.5285    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    5.5144    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    5.4572   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    5.6267   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    5.7868   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    6.9325    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    5.6768    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.3353    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.2467   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    0.2103   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -4.0862    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122   -1.8861   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.9196   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -4.3116    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.4673    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -3.5369    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    1.9996    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    2.2215    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

> <INCHI_KEY>
BKDUVKJYBJDZQW-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3S

> <MOLECULAR_WEIGHT>
402.471

> <EXACT_MASS>
402.14740929

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01217494126014639

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02491974139415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9792677936666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.258783300690736

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92973936989767

> <JCHEM_PKA_STRONGEST_BASIC>
2.43472873286679

> <JCHEM_POLAR_SURFACE_AREA>
135.88

> <JCHEM_REFRACTIVITY>
104.69720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <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 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE (DB08248)

Structure for 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE (DB08248)