3D structure for N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE (DB07325)

17755582
  -OEChem-10051721003D

46 48  0     0  0  0  0  0  0999 V2000
    1.0836    2.4181   -1.4824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -3.3179   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.5603   -2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    3.7458   -1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.7299   -1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.5731   -0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.7960    0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -0.5263    1.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -2.1530    0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -1.2511    2.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.6040   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -1.3136    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -1.2792    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    1.7778    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -2.7952    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.6287   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.2516    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.3550   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    3.7285    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -2.4969   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.6105    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.9023    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    3.8777    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -1.4310   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -2.1872   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.3131    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -3.1041   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.7638    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352   -0.9247    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878   -2.9978    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -3.3111    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.2716   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.3932    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.1241   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.7680   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.5282   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    4.4971    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    0.9744    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    3.0309    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    4.7524    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.4784   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -3.8512   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809   -3.6349   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -2.5379   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.6357    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -1.8238    2.8514 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  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 21  2  0  0  0  0
  8 26  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+

> <INCHI_KEY>
VCOKUBHAJVTVNG-FMIVXFBMSA-N

> <FORMULA>
C17H19N5O4S

> <MOLECULAR_WEIGHT>
389.429

> <EXACT_MASS>
389.115774811

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008332534048477419

> <JCHEM_AVERAGE_POLARIZABILITY>
39.628161213028775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.3714534350000003

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.93065124263193

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694920412096407

> <JCHEM_PKA_STRONGEST_BASIC>
4.019434496366827

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
101.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 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-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE (DB07325)

Structure for N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE (DB07325)