3D structure for N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan (DB07233)

42627769
  -OEChem-10051720583D

52 54  0     1  0  0  0  0  0999 V2000
    2.5594    2.0362    0.2944 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -1.0219   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.4752   -0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    2.7778    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    0.3405   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.8130   -0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    0.4034    0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -2.9370   -1.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.9294   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -0.4725   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4561   -2.2175   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -1.8769    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.3395   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -2.8681   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.2172    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.1749    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.0452    2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -0.3210   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -1.5176    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    1.9669    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -0.3481    3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.7836   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    2.0986    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    1.7320   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    2.0470    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    1.8635   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    1.0161   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    0.4645   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748    0.0106   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -0.5422   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -2.1779    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -2.6151   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.1329   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -3.2879   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    0.1245    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -3.3637   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.8698    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -2.5403    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -1.3784    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.0831    4.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.2668    3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    0.3175    3.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    1.6800   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    2.2413    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.6156   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.1522    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -0.9262   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    1.6422   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.1683   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0811   -0.7131   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0397    0.1419    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -1.4972   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 47  1  0  0  0  0
  5 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1

> <INCHI_KEY>
SFVPXERGVLDWIS-OAQYLSRUSA-N

> <FORMULA>
C22H22N2O5S

> <MOLECULAR_WEIGHT>
426.485

> <EXACT_MASS>
426.124942514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001943928886121

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82654297899896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.025051825666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.419870252770922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269046744483548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9256521530246005

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
113.98199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan (DB07233)

Structure for N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan (DB07233)