3D structure for N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid (DB08105)

16122581
  -OEChem-10311712533D

51 52  0     1  0  0  0  0  0999 V2000
    3.0430    1.8743    0.2497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -0.3513   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    3.1311   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.7066    1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -1.5903    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.4479    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -2.3612   -1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.4118    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.5996   -0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.6710    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0997   -1.8531   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    1.5354   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    0.4470    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.9967   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.7262    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -2.0398   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    2.0759   -1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    1.8092   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.5202    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    0.7177   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -0.3654    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.0917   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -0.6323    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247   -0.1350    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.5767    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -0.3339    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -2.2824   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4234    0.1484    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.8068    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -2.7768   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -1.7468   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    0.8082   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.3005    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.1547   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.9038   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    2.7027   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.2408   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.1330   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.8040    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -1.2895    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    0.9197   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -0.6931   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317   -1.6446    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.0041    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940   -1.3949    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7225    0.2135    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7867   -0.3996   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1357   -0.0050    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4106    1.2156    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -1.4846    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.5217   -1.0575 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  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  1  0  0  0  0
  7 51  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 27  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=CC2=CC=C(C=C2C=C1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

> <INCHI_KEY>
UAGYXJBYAFGRFR-KRWDZBQOSA-N

> <FORMULA>
C19H23NO7S

> <MOLECULAR_WEIGHT>
409.453

> <EXACT_MASS>
409.119522785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.886874157328506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280674080734

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414513513025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120082853771

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
101.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <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 N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid (DB08105)

Structure for N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid (DB08105)