3D structure for [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate (DB08704)

11582002
  -OEChem-10051721253D

53 54  0     1  0  0  0  0  0999 V2000
   -0.3861   -1.7528    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -2.2567   -2.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -4.1120   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -3.3228    2.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    1.3937   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.4097   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    1.3285   -1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.2433   -0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.0191   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.0171    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.9486   -1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1039   -3.1437   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9883   -0.6370   -0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4379   -2.6911    0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6059   -0.7979   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -3.8414    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    1.1939   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.9757    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    3.0278    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    3.7719    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    4.7938    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4102   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    0.5772    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.0422    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    1.6644   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.5945    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.2167   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    1.6816    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -1.8390   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -3.6103   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.1115   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.1920    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -4.5964    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -4.3123    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    0.1458    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.5316   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -3.7392    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    1.2633    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    2.4559    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    2.5458   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.7417   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -4.0707    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    4.2808    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    3.0586    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    5.3151    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    5.5411    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060    4.3109    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.7730    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -0.8050    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    2.1315   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    0.1781    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    3.0633   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    2.1117    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

> <INCHI_KEY>
NUNQIQQEEPOGDJ-JDOAOKHLSA-N

> <FORMULA>
C18H25N3O7

> <MOLECULAR_WEIGHT>
395.407

> <EXACT_MASS>
395.169250169

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.220223288714844e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80260230904242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5833698569999997

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404087065172341

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.810289931599689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9252183416063932

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
98.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 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 [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate (DB08704)

Structure for [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate (DB08704)