3D structure for (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide (DB07350)

10379137
  -OEChem-10051721013D

37 38  0     0  0  0  0  0  0999 V2000
   -2.5602    1.7169    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -0.1891   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -2.6924    0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    2.2102    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -2.3079    0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.0982    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.8984   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    2.3390    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.1789   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -0.6240   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.8119    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.7813   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    3.3182    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.5257   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -1.0641    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.6456   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956   -1.2109    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812   -0.7927   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.7014    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -1.0749    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -1.0131   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    3.3003    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.8860   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.9612   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -1.2672    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    3.0787    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    3.4817   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    4.2180    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    1.2747   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -1.1702    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -0.4235   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -1.4303    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -0.6864   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.4886    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591   -1.1888    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -2.9811    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941   -3.1214   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07350

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

> <INCHI_KEY>
UFQOXIMRSMFQRI-BQYQJAHWSA-N

> <FORMULA>
C16H16N2O3

> <MOLECULAR_WEIGHT>
284.3098

> <EXACT_MASS>
284.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029941026519280127

> <JCHEM_AVERAGE_POLARIZABILITY>
30.183728696075036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9415105593333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069244375398837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.522443758385302

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1848201413830886

> <JCHEM_POLAR_SURFACE_AREA>
71.33

> <JCHEM_REFRACTIVITY>
81.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 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 (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide (DB07350)

Structure for (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide (DB07350)