3D structure for [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01810)

5287438
  -OEChem-10051719423D

54 55  0     1  0  0  0  0  0999 V2000
   -0.9306    0.2491   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    0.8641   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    0.8559    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    1.2524    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    3.9976    2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.5572   -0.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.4522   -0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.2282   -0.6263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2329   -2.6469   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.3808   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -3.6436   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.2158   -1.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6933   -3.8748   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -4.3333    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -0.6659   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.5667   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.4282    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -4.7958    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -5.2541    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -5.4853    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8926    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.8283   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    2.2536    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    1.5804    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    3.2620   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.0951    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.9157    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    3.5972   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    2.9240   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026    3.5392    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -1.2532    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.6605   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -2.9901   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.1250   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -0.7824   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0546   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -3.3444   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -4.1597    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -1.6136   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -0.1626   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -0.9106   -3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -0.2632   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -4.9758    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063   -5.7906    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -6.2022    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7725    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.5374    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.6755   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    0.7914    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    3.7922   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.3912    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    4.3818   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    3.1849   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    4.1064    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  2  0  0  0  0
  5 30  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  2  0  0  0  0
 16 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

> <INCHI_KEY>
NOXVWFAAXREWMI-GURWAVDKSA-N

> <FORMULA>
C23H24N2O5

> <MOLECULAR_WEIGHT>
408.4471

> <EXACT_MASS>
408.168521888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.816451110413708e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64771798211567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.650218784

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999346707691664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429877766585138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016880917373528

> <JCHEM_POLAR_SURFACE_AREA>
101.57

> <JCHEM_REFRACTIVITY>
112.81970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 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 [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01810)

Structure for [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester (DB01810)