3D structure for 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide (DB04310)

443600
  -OEChem-10051720323D

62 62  0     1  0  0  0  0  0999 V2000
    4.5427    0.6962   -2.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    0.5062   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.1144    2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    3.2648   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    5.1779    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.0809    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.2985   -0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    4.1403    0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.8114   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3881    0.8474    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.8110    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -0.5325    1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -1.0231    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2008   -0.1254   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.2871   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.4267   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.9339    0.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8668    0.2186    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.0553   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -2.3642   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -3.3241    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -1.2576    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.1629   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.2124   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -3.4457    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    3.2277   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085   -4.4313   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    1.8044   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.0717    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.6087    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.3992    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.8779    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.5679    2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -1.2684    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.1073    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    0.7195   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.8049   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -2.8865   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.1057   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.2830    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.4214   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    0.4879   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.9246   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -1.8070   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -3.3770   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.9888   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -3.3415    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -4.3535   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -0.9024    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -1.8016    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    2.6197    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    1.8720   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    0.3569   -3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -2.5405   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.6751   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -3.1276    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -3.9635    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -4.8016   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -5.2895    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -3.9599   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    4.2054    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    4.8116    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 62  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 61  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 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 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

> <INCHI_KEY>
XJLATMLVMSFZBN-VYDXJSESSA-N

> <FORMULA>
C19H35N3O5

> <MOLECULAR_WEIGHT>
385.4983

> <EXACT_MASS>
385.257671245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451453760411155

> <JCHEM_AVERAGE_POLARIZABILITY>
42.571615589147015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8795018963333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892379701300937

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899383134965532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8974352882703657

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
101.51439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 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 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide (DB04310)

Structure for 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide (DB04310)