3D structure for N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane (DB04126)

5288147
  -OEChem-10051720293D

50 49  0     1  0  0  0  0  0999 V2000
    1.0557    0.7398   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    0.8834    1.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.0838    2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    3.1024   -1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    1.7473   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.7184   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.3845    0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -2.4260   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.3233    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6004   -3.5841   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.2279   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.2117   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    1.1764   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    0.5532    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -4.3719    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -3.0349   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.1418    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268    1.1688    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    2.6083   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.4125    0.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9964    1.5488   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    2.1116   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -2.8339   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.9850   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -1.7353    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -4.2646   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -0.7993   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.2297   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    0.7997   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    0.5063    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.5585    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.5712   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -4.7426    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -5.2380    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.7667    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -3.8692   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -2.3133   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.6478   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -1.2132    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    1.6594    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    0.1464    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807    1.7065    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    2.6280   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.2289   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    3.0759   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.4009    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.2137   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    2.3712    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.1148    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426    3.4749   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 49  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04126

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CC(C)C)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

> <INCHI_KEY>
KBIWEWPGBHKYML-RYUDHWBXSA-N

> <FORMULA>
C15H28N2O5

> <MOLECULAR_WEIGHT>
316.3932

> <EXACT_MASS>
316.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982483309724718

> <JCHEM_AVERAGE_POLARIZABILITY>
34.669141955290996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6316012939999989

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.472191217476366

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245083622968021

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7789196614322558

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
80.98729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane (DB04126)

Structure for N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane (DB04126)