3D structure for LY2828360 (DB16074)

46833780
  -OEChem-12152013043D

57 61  0     0  0  0  0  0  0999 V2000
    1.6391    2.1712    2.5123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -2.7470   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.4034   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.3833   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398    0.9300    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.8577   -0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -2.6084    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.4669    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.7882   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -1.5081    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -1.6412   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.2696   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -1.9301    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -2.0559   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -1.0101   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.5966    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.4680   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.8619   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -1.1144    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    0.0537   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    1.6083    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    2.0482   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    1.9075   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -3.1202    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    2.7146    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    2.5229   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -4.6087    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    3.8558    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    3.6643   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    4.3307   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.1537   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.8618    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.4052    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -2.5473   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -1.0883   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -1.0588    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5159    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -2.7329   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -1.1877   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -1.5793   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.7117    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224    0.0700    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.1463    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.4570   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    0.6389   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    2.2438   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    2.2599    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269    2.5378    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219    2.5578   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756    1.4011   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    2.0157   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -5.0756   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -4.9831   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -4.9101    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    4.3873    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    4.0339   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    5.2192   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 24  2  0  0  0  0
  8 19  2  0  0  0  0
  8 24  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
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=C2N=C(N(C3CCOCC3)C2=NC(C)=N1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3

> <INCHI_KEY>
UCMNDPDJRSEZPL-UHFFFAOYSA-N

> <FORMULA>
C22H27ClN6O

> <MOLECULAR_WEIGHT>
426.95

> <EXACT_MASS>
426.1934872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.756723303200486

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09758942112567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-9H-purine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.6565760356666663

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.490456648358195

> <JCHEM_POLAR_SURFACE_AREA>
59.31

> <JCHEM_REFRACTIVITY>
130.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <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 LY2828360 (DB16074)

Structure for LY2828360 (DB16074)