3D structure for 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid (DB02827)

446871
  -OEChem-10051720033D

45 48  0     1  0  0  0  0  0999 V2000
    1.6953    0.1825   -1.3414 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306    1.2797   -1.0900 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -3.2238   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.8938   -0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.7679    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -2.8373    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    2.6953   -1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    0.6360   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    2.6879   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    4.4156   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    2.9324    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.0378    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.3945   -1.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.9866   -1.9048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8101   -2.0877   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.3932   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -3.5032    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -4.1018   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.1001   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.2912    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.0303   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -0.1301   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.1317    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    0.9437    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.7165    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.2867    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    1.3827    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.1423    3.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    0.9684    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    2.2850   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    3.2345    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -2.2170   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -4.1163    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.5126    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -4.2708   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -5.0647   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.6206   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.1437   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.8985    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.9211    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    2.0168    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.1648    4.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    1.2852    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.1045    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    5.0537   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  5 44  1  0  0  0  0
  6 25  2  0  0  0  0
  9 30  2  0  0  0  0
 10 31  1  0  0  0  0
 10 45  1  0  0  0  0
 11 31  2  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
MDYIGSPVMWSFEZ-JTQLQIEISA-N

> <FORMULA>
C18H14N2O9S2

> <MOLECULAR_WEIGHT>
466.442

> <EXACT_MASS>
466.014071436

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994798657005732

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09342633505492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1lambda6,2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
2.2900596576666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7413950477844136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8820362243305857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3291893864632203

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
106.067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid (DB02827)

Structure for 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid (DB02827)