3D structure for ELX-02 (DB15080)

71455937
  -OEChem-05201910483D

71 73  0     1  0  0  0  0  0999 V2000
   -0.5870   -0.7965    1.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.3959   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.2655    1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.9009   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -2.5069   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.4272   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    3.5163   -1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.6720   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    0.4463    0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.6339   -3.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -3.4509    1.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -5.1744   -0.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    0.4991    2.5804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    4.6905    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.8419    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5015   -1.5830    0.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3094   -3.1977    1.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2485   -2.7387   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9238   -4.0867    0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4137   -4.3350    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -0.0492    0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8387    0.3191   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1197    1.0663    1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3582    1.1382   -1.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5163    2.5911    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5396    2.4059   -1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1841    1.8566    0.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5453   -0.2533   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1937    0.9451   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3045    3.3619    0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9649    0.0906   -2.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3243    3.5165    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.1309   -2.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.8390   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -1.4100    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -3.1731    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -2.7536   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -4.1041    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -4.4349   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -5.2868    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.4055   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -0.3187    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.7289    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    0.6634   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    3.0868    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.2380   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    2.5368    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -1.0027   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.5351   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -4.3243    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -2.7163    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -6.0605    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -5.0356   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    2.8177    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -2.5633    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.8486   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.2519    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -0.0035    3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.5846   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    3.2821   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    4.0737    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    2.5399    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    4.0503    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    3.2774    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -0.0585    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.9216   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.5356   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.8781   -3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    5.1905    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    4.6028   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.8605   -3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 55  1  0  0  0  0
  6 24  1  0  0  0  0
  6 59  1  0  0  0  0
  7 26  1  0  0  0  0
  7 60  1  0  0  0  0
  8 27  1  0  0  0  0
  8 64  1  0  0  0  0
  9 29  1  0  0  0  0
  9 65  1  0  0  0  0
 10 31  1  0  0  0  0
 10 71  1  0  0  0  0
 11 17  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 19  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 23  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 30  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
KJBRSTPUILEBDR-YBNFDXCTSA-N

> <FORMULA>
C19H38N4O10

> <MOLECULAR_WEIGHT>
482.531

> <EXACT_MASS>
482.25879344

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.09313465947009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-5.597428457666666

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.955715941843314

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192570228391949

> <JCHEM_PKA_STRONGEST_BASIC>
9.710182876937566

> <JCHEM_POLAR_SURFACE_AREA>
262.38

> <JCHEM_REFRACTIVITY>
109.00960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+01 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 ELX-02 (DB15080)

Structure for ELX-02 (DB15080)