3D structure for N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE (DB07059)

6914627
  -OEChem-10051720553D

55 57  0     0  0  0  0  0  0999 V2000
    2.3225    2.4206   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.4631    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.9622   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.2839    1.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -2.4799    1.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.2398   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    0.3072    1.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    1.8429    1.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551   -1.2219    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    1.5901   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.7908    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    0.7520    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.8504   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.6871    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    2.5419   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6465   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.2956    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.8515   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -2.1147    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    2.4190   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.9148   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    0.3156    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -0.7101   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    0.7894    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.3135   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -2.8749   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.6024   -3.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.6922    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -3.1765   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.5936    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.4459    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    2.0036   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    3.1779   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    3.2156    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    0.0455   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.0459   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    1.2121   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.5320    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -2.8043    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.2728    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    3.2528   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    2.3669   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.4789    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.3556   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -2.3625   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -0.6251   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -1.1005   -3.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    0.4436   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    2.5299    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    2.1548    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -3.2482   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -2.3805   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -4.1269   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -0.8439    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8719   -1.9737   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8 24  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(OC(C)(C)C(=O)N2CCNC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

> <INCHI_KEY>
GBXSOZDYCSBLQX-UHFFFAOYSA-N

> <FORMULA>
C20H26N6O3

> <MOLECULAR_WEIGHT>
398.4588

> <EXACT_MASS>
398.206638728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832944476638259

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29997521463918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8130855936666679

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.25033448588365

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18001064114471

> <JCHEM_PKA_STRONGEST_BASIC>
7.774491108143227

> <JCHEM_POLAR_SURFACE_AREA>
136.45999999999998

> <JCHEM_REFRACTIVITY>
111.221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 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 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE (DB07059)

Structure for N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE (DB07059)