3D structure for N-hexanoyl-L-homocysteine (DB07603)

24860536
  -OEChem-10051721053D

34 33  0     1  0  0  0  0  0999 V2000
    3.8324   -3.2091   -0.4869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.0110    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.0318   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    1.7049    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.3625   -0.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -0.0742    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.4208    0.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1773    0.0158   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.1585   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -0.9704    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -0.2489    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.1476    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.5641   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.4247   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839   -0.1886   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    0.6642    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.0596    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    0.8065    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    1.0101   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.7141   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    1.1290   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.6159   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.6480    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.8926    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.2366    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4905    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.4727   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.9322   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.6668   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -0.9399   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029   -0.3796   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.7973   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -3.4514   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    2.6878   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCS)(NC(=O)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
HAUWXQBEWNVHPD-QMMMGPOBSA-N

> <FORMULA>
C10H19NO3S

> <MOLECULAR_WEIGHT>
233.328

> <EXACT_MASS>
233.108564169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988765564027722

> <JCHEM_AVERAGE_POLARIZABILITY>
25.628720331201794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hexanamido-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.538796298666667

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.189932226173216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.248443748282166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3344409832538513

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
60.808699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-hexanoyl-L-homocysteine (DB07603)

Structure for N-hexanoyl-L-homocysteine (DB07603)