3D structure for 4R-Fluoro-N6-ethanimidoyl-L-lysine (DB01835)

93485622
  -OEChem-11061917393D

30 29  0     1  0  0  0  0  0999 V2000
    0.1120   -1.1751   -1.3216 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.9327   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.4896    0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.0009   -0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.2814    0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.9549   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -0.7836   -0.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150   -1.0759    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.4630    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -0.3573   -0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2093   -1.1614    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.0956    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    0.6766    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866   -0.4136   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    0.3000   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -2.1602    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.8377    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.1395    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.5488    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -0.4121   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -1.5681   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.6957    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -0.5742   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.9808   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    2.8667   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -1.0964    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455    0.0306   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.9550   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    2.1514   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    2.7501    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](C[C@@H](F)CC\N=C(/C)N([H])[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7-/m0/s1

> <INCHI_KEY>
LTCJJIZTKXNFGK-BQBZGAKWSA-N

> <FORMULA>
C8H16FN3O2

> <MOLECULAR_WEIGHT>
205.233

> <EXACT_MASS>
205.12265493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47118051471714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-6-[(E)-(1-aminoethylidene)amino]-4-fluorohexanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-3.177853011340149

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5425187055189555

> <JCHEM_PKA_STRONGEST_BASIC>
11.837233697064612

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
49.32270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <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 4R-Fluoro-N6-ethanimidoyl-L-lysine (DB01835)

Structure for 4R-Fluoro-N6-ethanimidoyl-L-lysine (DB01835)