3D structure for 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid (DB03257)

449201
  -OEChem-10051720123D

44 44  0     1  0  0  0  0  0999 V2000
    0.6073   -1.4383    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8375    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    2.3051   -1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -2.5268    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -3.1714   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    0.5534   -2.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.7413   -0.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.1203   -0.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2326    0.8407    0.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2017    0.1511    0.1840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4803   -0.0090    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -1.3935    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    0.0100    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    0.2032    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.0628   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -2.4564    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    1.6441    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.7676    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.4603   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.5696   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    4.0466   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -0.1264   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.1658    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    1.1752   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    0.3151    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    0.0267   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.6216    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.7233    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.9895    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    0.0262    3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6876   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    2.3597    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    1.8633    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    1.8247    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -0.8113    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -0.4445    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -1.7899    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.1642   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   -2.3238   -2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.0362   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -3.2213    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    3.8180   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    4.6900   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    4.5703    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(C)=O)[C@]1([H])O[C@]([H])(C[C@@]1([H])C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
MUJPWSPVNZGJOW-WRWGMCAJSA-N

> <FORMULA>
C14H23NO6

> <MOLECULAR_WEIGHT>
301.3355

> <EXACT_MASS>
301.152537473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992315336242331

> <JCHEM_AVERAGE_POLARIZABILITY>
30.726175757239886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxycarbonyl)oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4971475723333334

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.450319459304751

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8859602905233084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.276098387022785

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
72.3946

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e+00 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 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid (DB03257)

Structure for 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid (DB03257)