3D structure for N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08112)

25058128
  -OEChem-10051721143D

53 55  0     1  0  0  0  0  0999 V2000
   -4.7916    1.6416   -0.2572 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.3007    0.8539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    2.9954    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    1.0063   -1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    0.5033   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.2224    2.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.1298    3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8383   -1.1527   -2.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -2.4805   -1.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    0.6227    1.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6777    0.0222    0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.7883    1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0634   -1.7316    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    1.6034   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    0.5932   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638   -1.5847   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.6376   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.5421    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    2.5364    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    2.5073    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -0.9760    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.4978    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3720   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    0.5319   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.4013   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2497   -1.8031   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.5090   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.3955   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.3119    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.6293   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -1.2033    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.7380   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.1783    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -0.0677    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.9947    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -1.5894    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -2.7684    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    1.0140    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   -0.5831   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819   -2.3113   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.0882   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    3.2918    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    3.2453    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    2.2205    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -1.1102   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.1761   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.3838   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -1.5067   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -2.3427    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.3494   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579   -1.2953   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -1.9256    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    1.5425   -1.2956 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 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 49  1  0  0  0  0
  7 21  2  0  0  0  0
  8 26  1  0  0  0  0
  8 51  1  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 11 34  3  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

> <INCHI_KEY>
IRJUSGUHNFMVCK-OAQYLSRUSA-N

> <FORMULA>
C23H19FN2O7S

> <MOLECULAR_WEIGHT>
486.47

> <EXACT_MASS>
486.089699867

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0003384665829875

> <JCHEM_AVERAGE_POLARIZABILITY>
47.357763702621426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.051626229999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518777928895135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968462211378303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867025840449275

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-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-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08112)

Structure for N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID (DB08112)