3D structure for (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (DB07861)

9823454
  -OEChem-10051721103D

50 53  0     1  0  0  0  0  0999 V2000
    2.3305   -1.7639   -0.9481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -2.2089    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -2.3812   -2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    1.2893   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    0.1836    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.0810   -1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.1966    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.7478    0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1751    2.1588   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    2.2350    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.9360   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    2.0231   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    0.7871    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    2.0915   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    2.5172    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    2.3782    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.9103    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -2.0465    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    2.5885    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -2.0931   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -2.2083   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.2295   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.8807   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    2.4464    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.0250    2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.3445   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.9525   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    2.2349   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -2.1617    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -2.3213    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.2897    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    2.5342   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    2.8582    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.3154   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    1.8024   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.6810    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -1.7794    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    2.8089    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.1049   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -2.3496   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.6568   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    2.6646    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.9004    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -2.4690   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.3390    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041    1.7864   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    2.2895   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -2.1427    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -2.4267    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    0.9764    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 50  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7 13  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CC2=C(C=CC=C2)C=C1)(NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1

> <INCHI_KEY>
MMOUXLMPQFMDRD-JOCHJYFZSA-N

> <FORMULA>
C23H20N2O4S

> <MOLECULAR_WEIGHT>
420.481

> <EXACT_MASS>
420.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02081571234096177

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39563012853557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.674855742

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.077512057407358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691515151472451

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548392985485893

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
114.79729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-04 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 (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (DB07861)

Structure for (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (DB07861)