3D structure for N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE (DB08489)

478379
  -OEChem-10051721213D

69 71  0     1  0  0  0  0  0999 V2000
   -2.4891    0.2569    2.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.6531   -2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6136    0.6079   -1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834    2.2251    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -0.1426    1.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.1464   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    2.2698   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    2.0323    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.3558    0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4227   -0.9810    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.1177    0.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9163   -0.8789    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -1.4745   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.6855    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.6566   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.1911    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.6210    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.7080    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.0102    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    3.0649    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.1138    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    3.2680    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    1.0437   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    2.8012   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.0928   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.0606   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -2.7131   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -1.7526   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -4.0163   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -2.7681    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -3.2759   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -2.8023   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    1.1900   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.9756    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.4160    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -1.6933   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -0.1041    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.5874   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.4852   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.2421    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -0.0131    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    1.2132   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    1.6738    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -2.6184    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.7324    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    3.6478   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.4991    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.0017   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    4.3400    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.7765    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    0.9042   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.9894   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    3.3358   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    1.7332   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.8122   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    4.1136   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.5852    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -3.0989   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -1.3838   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -4.1827   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -4.8707    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -3.9976   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -2.7404    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197   -1.9430    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -3.6936    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -4.0912   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -3.2507   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    2.6127    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755    1.5684    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  2  0  0  0  0
  3 33  2  0  0  0  0
  4  8  1  0  0  0  0
  4 69  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 33  1  0  0  0  0
  8 68  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 28  2  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 33  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 32  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  2  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1

> <INCHI_KEY>
GCBPAPVOMPJQHK-NQIIRXRSSA-N

> <FORMULA>
C25H36N4O4

> <MOLECULAR_WEIGHT>
456.5777

> <EXACT_MASS>
456.27365566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451426401409654

> <JCHEM_AVERAGE_POLARIZABILITY>
50.07337759374333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-2-(2-methylpropyl)-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]butanediamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.6644490739999998

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90591918642537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899384089106581

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1638233951336205

> <JCHEM_POLAR_SURFACE_AREA>
112.46000000000001

> <JCHEM_REFRACTIVITY>
126.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-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 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE (DB08489)

Structure for N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE (DB08489)