3D structure for N-[4-hydroxymethyl-cyclohexan-6-yl-1,2,3-triol]-4,6-dideoxy-4-aminoglucopyranoside (DB02218)

444440
  -OEChem-10051719513D

45 46  0     1  0  0  0  0  0999 V2000
    2.6633    0.4726    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.5330   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -1.6349   -1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    2.0269   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.3606    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    1.7364    1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -0.9060   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    2.0846    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    0.3826   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -0.6454   -0.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7151    0.1299    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7096   -0.3634   -1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496   -0.6503    1.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2377   -1.3072   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748    0.7835   -0.8347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6176   -1.4986    0.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8725    0.6043    0.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6482   -0.4740    0.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7722    1.1808   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.9195   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.9602    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    2.0125   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.6351   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    0.2948    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.1310   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.5921    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.3589   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.0286    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.8467   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -2.5113    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.2696    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.4394    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    2.2089   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -1.8980    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -2.8014    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -2.1901    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -2.2399   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    1.8339   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    2.9907   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.5515   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    2.0152   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -2.0271    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    2.5219    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983   -1.7683   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    1.4325    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)O[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1

> <INCHI_KEY>
RBZIIHWPZWOIDU-ZCGMLSCUSA-N

> <FORMULA>
C13H23NO8

> <MOLECULAR_WEIGHT>
321.3236

> <EXACT_MASS>
321.142366717

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35019231354415536

> <JCHEM_AVERAGE_POLARIZABILITY>
31.259593622276924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.072887565333334

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656803755642827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306118515623133

> <JCHEM_PKA_STRONGEST_BASIC>
6.7316178034327745

> <JCHEM_POLAR_SURFACE_AREA>
162.86999999999998

> <JCHEM_REFRACTIVITY>
72.7758

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 N-[4-hydroxymethyl-cyclohexan-6-yl-1,2,3-triol]-4,6-dideoxy-4-aminoglucopyranoside (DB02218)

Structure for N-[4-hydroxymethyl-cyclohexan-6-yl-1,2,3-triol]-4,6-dideoxy-4-aminoglucopyranoside (DB02218)