3D structure for 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE (DB07967)

11464526
  -OEChem-10051721123D

56 60  0     0  0  0  0  0  0999 V2000
    3.9218   -0.1855    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.7798    0.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.9377    1.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -1.2858   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.1591    0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.2136   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    3.4671   -0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    5.4862   -1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -4.1775   -2.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    1.1242    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    1.3426   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    0.0791    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    0.8010   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.4015    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.3102    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.4991    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.1941    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -1.1961    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.1955   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -2.0179    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -1.5145    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    1.9540   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.0910   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    0.5082   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -3.3814    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.2850   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -2.3747    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -4.2414    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.7380    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    4.1173    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    4.3142   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    5.3703    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    2.0628    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.8036   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    2.4016   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    0.5673    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.7530    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8541    1.5478   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    0.5323   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -1.2456   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136   -0.7254    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    2.4193    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.3026    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    2.5128   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    2.4163    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.5464    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.6817   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0443   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.4788   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -3.8185    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -1.9990    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -5.3044   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -4.4084   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.6611    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    4.0364   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    6.1945    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 31  2  0  0  0  0
  8 32  1  0  0  0  0
  9 26  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC1=NC2=C(N=CN2C2CCCC2)C(NC2=CC=CC=C2OCCCN2C=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)

> <INCHI_KEY>
JJNKDTWKWYLERH-UHFFFAOYSA-N

> <FORMULA>
C23H24N8O

> <MOLECULAR_WEIGHT>
428.4897

> <EXACT_MASS>
428.20730743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25390518816476526

> <JCHEM_AVERAGE_POLARIZABILITY>
46.86938535109398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.404387868333332

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.971885872788596

> <JCHEM_PKA_STRONGEST_BASIC>
6.5318795370277645

> <JCHEM_POLAR_SURFACE_AREA>
106.47000000000001

> <JCHEM_REFRACTIVITY>
120.3466

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-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 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE (DB07967)

Structure for 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE (DB07967)