3D structure for (5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine (DB02294)

5288483
  -OEChem-10051719523D

24 25  0     1  0  0  0  0  0999 V2000
   -1.2933   -1.2666    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -3.1249   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -1.3797   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.4514   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.0372   -0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    2.3672   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.3730    0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.5671    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.3700   -0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1357   -1.1226   -0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2112   -1.7455   -0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3912   -1.0437    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2520    0.4302    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    1.0871    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.4104   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.6836   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.7025   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.3692    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    2.1310   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.0877    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.6594    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -3.5564   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.1463   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -0.3835    0.1075 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 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  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
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C2=NN=NN2[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
UCJXQRFJERKPOZ-MGCNEYSASA-N

> <FORMULA>
C6H10N4O4

> <MOLECULAR_WEIGHT>
202.168

> <EXACT_MASS>
202.070204828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0159832696038086e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.415876616189298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7S,8S)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.1920450916666665

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.275709611776739

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.024312060892035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9439076346013953

> <JCHEM_POLAR_SURFACE_AREA>
124.52000000000001

> <JCHEM_REFRACTIVITY>
55.34129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+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 (5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine (DB02294)

Structure for (5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine (DB02294)