3D structure for N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE (DB07878)

46937102
  -OEChem-10051721103D

55 56  0     1  0  0  0  0  0999 V2000
   -1.5907    0.4534    1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    1.1439   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -1.3650    0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.0737    0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.3257    1.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.5096    1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -2.0296    0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2598   -3.4509    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.2406    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.2860    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -4.4173    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -3.3041   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.3515   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.0700   -0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0413   -0.1804    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    2.4643   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.5329   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    0.3377   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    3.0789    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.7842   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    1.1680    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.0052   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.4325    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    1.6556   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    0.4822   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    1.3126   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    4.0443    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -3.9506    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.3696    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -2.9090    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -2.7993    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.8838   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -3.9912    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.6741    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -5.3562    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.9037   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -4.2825   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.6567   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -0.0031   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    1.1402    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    3.1393   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    2.4026   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    3.2458    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.9624   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -0.7516   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.5986   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    1.4434    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.6179   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    3.2694    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648    2.3017    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298    0.2225   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    1.6936   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    3.4096    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    4.1722    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    5.0267    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C=C\C[C@]([H])(C(C)=O)N1N=NC(=C1)[C@](C)(C(C)C)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1

> <INCHI_KEY>
OEHUTYXPQSSKAK-RVLLMHTFSA-N

> <FORMULA>
C21H28N4O2

> <MOLECULAR_WEIGHT>
368.4726

> <EXACT_MASS>
368.22122616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0837978495162442e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.169662712130595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.215627891333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.176959809149338

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.909329612857361

> <JCHEM_PKA_STRONGEST_BASIC>
0.05642330346860522

> <JCHEM_POLAR_SURFACE_AREA>
76.88

> <JCHEM_REFRACTIVITY>
118.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-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 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE (DB07878)

Structure for N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE (DB07878)