3D structure for 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid (DB07542)

6323244
  -OEChem-12072113123D

51 51  0     1  0  0  0  0  0999 V2000
    0.3541    0.5925    1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.5071    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.6817   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    1.4411   -1.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.2902   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.3779    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -1.6383   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.8246    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.9554   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6024   -1.5617   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6083    0.8971    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -0.4469    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    0.8704    0.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1265   -0.1978   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.3016    0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3554   -1.3553   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -1.4731   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.0617   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -0.1485   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336   -2.0403    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.0606   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.1541   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.7161    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -1.9560    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -2.4098   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.8075    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.6611    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    1.7047    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -2.5214   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -1.3895   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.2121   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    1.6592    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3461   -0.3766    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -0.6930    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.8552    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.0084   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.1857   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.6030    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -1.1028   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.3346   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.6856   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    2.3031   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -2.1838   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.3031    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.3880   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.4726    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    0.4025   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -2.2379    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.3512    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -2.9872    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.3855    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  1  0  0  0  0
  2 18  1  0  0  0  0
  2 51  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1

> <INCHI_KEY>
INCRGCAIRMMQQJ-ILXRZTDVSA-N

> <FORMULA>
C16H31NO3

> <MOLECULAR_WEIGHT>
285.4222

> <EXACT_MASS>
285.230393863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0057850512756606465

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72485303365497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.7436271331423152

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609933609461429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.555470882765244

> <JCHEM_PKA_STRONGEST_BASIC>
9.874572453286074

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
79.83859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic 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 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid (DB07542)

Structure for 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid (DB07542)