3D structure for D-galactohydroximo-1,5-lactam (DB02525)

448963
  -OEChem-10051719573D

25 25  0     1  0  0  0  0  0999 V2000
   -0.0725    1.6596    1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.8668    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.0153   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.4142   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -3.1379    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.6116   -0.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.4695    0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    1.6577    0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3949    1.0755   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0522    0.8023   -0.5009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5580   -0.3640    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2438   -1.1437    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.2660   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.7011   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.1435   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.8558   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -0.4056    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.2209    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.2915   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.7492    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    1.4658   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.9882   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -2.9818    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.4913   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -3.6480    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02525

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C(NO)=N[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
VBXHGXTYZGYTQG-MGCNEYSASA-N

> <FORMULA>
C6H12N2O5

> <MOLECULAR_WEIGHT>
192.1699

> <EXACT_MASS>
192.074621504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.022707984884457865

> <JCHEM_AVERAGE_POLARIZABILITY>
17.536563551339075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.342954004

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37007550989858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420775908999225

> <JCHEM_PKA_STRONGEST_BASIC>
5.366243236855065

> <JCHEM_POLAR_SURFACE_AREA>
125.54000000000002

> <JCHEM_REFRACTIVITY>
51.16519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+01 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 D-galactohydroximo-1,5-lactam (DB02525)

Structure for D-galactohydroximo-1,5-lactam (DB02525)