3D structure for N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE (DB07926)

128564
  -OEChem-10051721113D

56 56  0     1  0  0  0  0  0999 V2000
   -1.2603    0.7605    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.0062   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.4505   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -1.3328    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.8946    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.9136   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    4.2513    0.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -0.6081    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -0.7393    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4593   -1.9537   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -2.5832    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.2062   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.3851    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.9851   -0.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3317   -3.7455    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -3.0665    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    1.9427   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.0473   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    3.2957   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.9199   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    1.2800    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.3860   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.3343    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.3319   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -0.9717    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    5.5654    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -3.2111   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -1.0504    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.7276   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.6649   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -1.8250    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    0.8301   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.1873   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    1.9008    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -3.4172   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -4.1434    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -4.5615   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -3.6116    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.2321    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -3.7394    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.5908   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    2.9270   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    1.7477   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    2.2937    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -0.6787   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    4.0426    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317    0.2453    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    0.6204    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -2.3276   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    6.2844    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    5.8041    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    5.6019    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4861   -1.9397    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -3.8129    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -3.2181   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -3.6803    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 53  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 46  1  0  0  0  0
  8 18  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=C(OC)C=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

> <INCHI_KEY>
QYZPDCGWIJYZMN-ZBFHGGJFSA-N

> <FORMULA>
C19H29N3O5

> <MOLECULAR_WEIGHT>
379.4507

> <EXACT_MASS>
379.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012453649761332012

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17414206267344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8894049530000006

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.642177433763697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899340971303822

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1646466274821166

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999998

> <JCHEM_REFRACTIVITY>
100.54739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-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-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE (DB07926)

Structure for N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE (DB07926)