3D structure for Tl-3-093 (DB01891)

444425
  -OEChem-10051719443D

66 67  0     1  0  0  0  0  0999 V2000
    3.1774   -0.8092   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613   -1.6251   -0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.2275   -0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -0.5805   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -2.3765    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.3998    0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.8554   -0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.8935   -1.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.5403    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6315   -2.7607    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.2901    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2306   -0.8970   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    1.7176    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -3.4020    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -3.8136    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794   -0.4978    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.9324   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    2.5400    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.5052   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340   -1.2628   -3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    2.5400    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    3.2991   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    3.2993    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    4.0585   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    4.0586   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.3791   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -0.9693    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    0.0053    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    1.1382    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.2212   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    2.0443    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5196    0.6851   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    1.8179    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.7783    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -2.4346    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.3483   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.4891    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -2.7617   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    2.2321    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.6852    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -3.8245    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -4.2098    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -2.6617    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -4.2348   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -3.4080   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -4.6456    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -0.8472    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    0.1148    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -2.5838   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.1924   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.7439   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -1.6591   -3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.9551    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    3.3050   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.0260   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812   -2.0973   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    3.2988    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    4.6489   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    4.6491   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -0.9830    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -1.9815    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    1.3267    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587   -1.0989   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    2.9266    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3274    0.5092   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    2.5236    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 56  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1

> <INCHI_KEY>
QLOIOASGERKBSU-NYVOZVTQSA-N

> <FORMULA>
C25H33N3O5

> <MOLECULAR_WEIGHT>
455.5466

> <EXACT_MASS>
455.242021181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.847620047749098e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58183205068535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.734408598

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573235245872054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459724285019243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758515415905314

> <JCHEM_POLAR_SURFACE_AREA>
116.76

> <JCHEM_REFRACTIVITY>
124.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-03 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 Tl-3-093 (DB01891)

Structure for Tl-3-093 (DB01891)