3D structure for 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid (DB04211)

448471
  -OEChem-01102010423D

40 40  0     1  0  0  0  0  0999 V2000
   -0.9732    2.2647    1.3357 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.6799    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.2734    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.0467   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.6002    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8128   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    4.2178   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -3.1082    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    2.7555    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -1.4410    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.3605   -0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.2910   -0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162   -0.4409   -0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8066    1.0636   -0.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9001    2.1978   -0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5484    1.9346   -0.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8473   -1.6779    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3432   -1.8106   -0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4247    2.9799    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -3.0928    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.8421    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.9357   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.3122    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -0.5040   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    1.0624   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    3.1521   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.5753   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.9559    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -1.7253   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    2.1333   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -3.9781    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -3.1475    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.3626   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.9488    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.5745   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -3.4513   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494   -2.5006   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -3.6641   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    4.9166    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -3.9327    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 19  2  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

> <INCHI_KEY>
ALJLGESFXXDPKH-RISWTRDCSA-N

> <FORMULA>
C11H18FNO9

> <MOLECULAR_WEIGHT>
327.2603

> <EXACT_MASS>
327.096559384

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000991085364109

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11271749274596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.5734838079999998

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.950522291296682

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.127757318018268

> <JCHEM_PKA_STRONGEST_BASIC>
-1.345878846630519

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.600000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic 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 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid (DB04211)

Structure for 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid (DB04211)