3D structure for N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08108)

24755471
  -OEChem-10051721143D

53 55  0     1  0  0  0  0  0999 V2000
   -4.0365    1.7798   -0.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    2.9662    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    1.6578   -1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.3280    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -3.2095    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.9106    2.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7865   -0.9739    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921   -0.8691   -1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.3984    0.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -0.7143    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.8600   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2154   -0.9074   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.5988    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.7539   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -0.8826    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.9069   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.3109    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    2.1464    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.0044    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -2.0116    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.1581    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.0605   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.4660   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.0818   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485   -0.9124   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -0.3893   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -0.4599   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.6662   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.6518   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904    0.6003   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -1.7176    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194   -0.5915    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1947   -0.6593    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -0.9059   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176   -0.0691   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -1.8148   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    0.5065    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -1.7511    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781    0.0277    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.4738   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    2.6830    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    2.4394    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.5807    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.3747   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.6277   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.1204   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -1.4115   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -3.9554    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    1.6001   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -2.5368    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6518   -0.9843   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    1.4866   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031   -2.6536    0.6597 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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 51  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 33  3  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCC1=CC=C(C=C1)C#N)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

> <INCHI_KEY>
PUHRQSFXADUGJW-OAQYLSRUSA-N

> <FORMULA>
C23H20N2O7S

> <MOLECULAR_WEIGHT>
468.479

> <EXACT_MASS>
468.099121694

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000338453546406

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14440051071449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{6-[(4-cyanophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.908924293666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518881359493017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968481579726704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8665192853640065

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08108)

Structure for N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08108)