3D structure for 6-diazo-5-oxo-L-norleucine (DB17537)

9087
  -OEChem-02152312533D

21 20  0     1  0  0  0  0  0999 V2000
   -2.3121    1.9180    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.7660   -1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.7521   -0.1801 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.6394    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.6966    0.0075 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6991    0.7550    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.5466    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.4626    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0431   -0.5487   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    0.7702   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.5746   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.6181   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.4508    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.3012    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4099    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.3477   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.3917   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.6745   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -1.5739   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.5521   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.7139    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  3  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  3  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB17537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
YCWQAMGASJSUIP-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O3

> <MOLECULAR_WEIGHT>
171.156

> <EXACT_MASS>
171.064391162

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9779131556268637

> <JCHEM_AVERAGE_POLARIZABILITY>
15.811883965932049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-diazo-5-oxohexanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-4.219836375747922

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.744456079547462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868784709796314

> <JCHEM_PKA_STRONGEST_BASIC>
9.355762729278206

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
38.3951

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic 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 6-diazo-5-oxo-L-norleucine (DB17537)

Structure for 6-diazo-5-oxo-L-norleucine (DB17537)