3D structure for (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine (DB03834)

6419228
  -OEChem-11251923593D

33 33  0     1  0  0  0  0  0999 V2000
   -0.4212   -1.6201    0.4663 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4941   -1.5419    1.8985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.2622   -0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    3.0979    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    2.5342   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -2.0124   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.2885    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.0189    0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.6099    0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -0.9415    0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.1066   -0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8951    0.7603    0.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6479    0.8533    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.0750   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    2.1991    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.5695   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.3680    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -0.2279   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.2354    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -1.4200   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.7558    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.9235    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    1.8822    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.0877   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.4356   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.4517   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.7988   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.2718   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.2317    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208   -0.3244   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    4.0218    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    0.1149    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189   -1.7703   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB03834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YGFMROFTTCPCKY-AARLMMRRSA-M/SDF?record_type=3d

> <SMILES>
CC(CN1C=CN=N1)([C@@H](N\C=C/C=O)C(O)=O)S([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/b3-2-/t8-,10-/m0/s1

> <INCHI_KEY>
YGFMROFTTCPCKY-AARLMMRRSA-M

> <FORMULA>
C10H13N4O5S

> <MOLECULAR_WEIGHT>
301.3

> <EXACT_MASS>
301.061214289

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.818833883969393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-2-methyl-1-{[(1Z)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfinate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9370700331151292

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.377369087026545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001880924459352

> <JCHEM_PKA_STRONGEST_BASIC>
0.7366751464722887

> <JCHEM_POLAR_SURFACE_AREA>
137.24

> <JCHEM_REFRACTIVITY>
78.63279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <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 (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine (DB03834)

Structure for (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine (DB03834)