3D structure for CYC-065 (DB15425)

24983461
  -OEChem-05201911283D

60 62  0     1  0  0  0  0  0999 V2000
   -2.5007   -4.1607   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396   -1.9508    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    2.7628   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.3424    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.6886    0.1683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    3.0011   -0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.5952    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    0.1603    1.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -3.1861    0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4590   -3.5604   -1.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8691   -4.2963    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    3.1257   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    1.5002    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    1.6697    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.7008    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.5169    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.5026   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -3.9507    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    3.6292   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    3.8361   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    3.9766    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.5586    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.1501    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    0.2740   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.1888    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.6413   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3427   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    0.5672    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.9531    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -3.0465    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -2.6605   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -4.4901    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -5.2308    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -1.9899    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    2.1961   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -5.4682   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -4.7125   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -4.0691   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -3.7271    2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -3.0902    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -4.7984    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    4.7019   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    4.7995   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    4.0238   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    3.2247   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    4.9454    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    3.4659    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110    4.1673    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.5231    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.2355   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -1.1367    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -4.3634   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.5084    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.9764   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.6407   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.0638   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.6658   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    1.9978    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.8440    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    0.3148   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 52  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 49  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  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
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](NC1=NC(NCC2=C(C)C=C(C)N=C2)=C2N=CN(C(C)C)C2=N1)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1

> <INCHI_KEY>
DLPIYBKBHMZCJI-WBVHZDCISA-N

> <FORMULA>
C21H31N7O

> <MOLECULAR_WEIGHT>
397.527

> <EXACT_MASS>
397.259008646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53287014735418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-[(6-{[(4,6-dimethylpyridin-3-yl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)amino]pentan-2-ol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.7364772266666675

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.257838680513705

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.204192057373044

> <JCHEM_PKA_STRONGEST_BASIC>
6.358138611699046

> <JCHEM_POLAR_SURFACE_AREA>
100.78

> <JCHEM_REFRACTIVITY>
118.0389

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <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 CYC-065 (DB15425)

Structure for CYC-065 (DB15425)