3D structure for (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid (DB01879)

656973
  -OEChem-10051719443D

72 76  0     1  0  0  0  0  0999 V2000
   -2.6136    0.5460    2.9342 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    3.3848   -0.6632 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    3.0878   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.6923   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.7068    3.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -0.5433    3.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.9639   -2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -4.1249   -3.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    4.1153   -1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    3.8645    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -3.4304    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -4.1802    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.0479   -0.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.1153    2.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -3.2856   -0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1458    0.3567    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.6994    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -0.8305   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -3.6388   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.0871    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.1609   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.3035   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    1.8374    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -2.1577    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.6425   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.2228    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.6418    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    1.9579   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    2.3805    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -3.1900   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    1.7874   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    2.8145   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.2077    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.7320   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.0629    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360   -0.2142   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -3.7883    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    1.2910   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    2.3776   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    0.0302   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    0.2194   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -0.9699    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    1.5127   -2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -2.0026   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -2.2305    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.7458    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -4.0875   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5951   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -2.8958   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.1168    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.9020   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    2.1115    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.4906   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.2258    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -2.9016    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -0.7917    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    3.5416    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    3.0727    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    3.8298   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    1.4615    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170   -1.2297   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    1.8495   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    3.3842   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -0.3539   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0199   -0.4533   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.5875    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388    1.8496   -3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.4254   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -2.8099    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -3.7274    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.9259   -3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -3.5205    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 31  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  7 30  1  0  0  0  0
  7 71  1  0  0  0  0
  8 30  2  0  0  0  0
 11 37  1  0  0  0  0
 11 72  1  0  0  0  0
 12 37  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 36  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 39  2  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 38  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 42  2  0  0  0  0
 34 40  1  0  0  0  0
 34 44  2  0  0  0  0
 35 60  1  0  0  0  0
 36 41  1  0  0  0  0
 36 61  1  0  0  0  0
 38 40  2  0  0  0  0
 38 62  1  0  0  0  0
 39 43  1  0  0  0  0
 39 63  1  0  0  0  0
 40 64  1  0  0  0  0
 41 43  2  0  0  0  0
 41 65  1  0  0  0  0
 42 45  1  0  0  0  0
 42 66  1  0  0  0  0
 43 67  1  0  0  0  0
 44 46  1  0  0  0  0
 44 68  1  0  0  0  0
 45 46  2  0  0  0  0
 45 69  1  0  0  0  0
 46 70  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(O)=O)(N(C)C(=O)C1=C(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C=CC(OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1

> <INCHI_KEY>
JOAALZBSMWLOPQ-LJAQVGFWSA-N

> <FORMULA>
C32H26N2O10S2

> <MOLECULAR_WEIGHT>
662.686

> <EXACT_MASS>
662.102886442

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9894186228418644

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20592786191716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.359618567666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2341323845941945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.375668594173485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8612929444552797

> <JCHEM_POLAR_SURFACE_AREA>
184.45

> <JCHEM_REFRACTIVITY>
166.1587000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid (DB01879)

Structure for (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid (DB01879)