3D structure for Tedizolid (DB14569)

11234049
  -OEChem-07201816473D

42 45  0     1  0  0  0  0  0999 V2000
    0.1878    2.1002    0.9082 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.6450    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -1.3354    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    2.0582    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    0.0472   -0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.6121    0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -0.6679    0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678   -0.4470    0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    0.4419   -1.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123    0.2079   -0.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.7011   -0.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1405   -0.9417   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.0412   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401   -1.6347    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    1.0127    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.0900    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.0132   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    0.0302   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.0846    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.0186   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.0202   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.6017   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.5685    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    0.5769   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -0.0367   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -0.0933   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5008   -0.8876    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -0.7570   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.7294   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -1.9646   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -2.6844    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003   -1.4948    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.9364    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.8460   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -1.8472   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -1.4976    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.0775   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -1.0394    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    1.0322   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8654   -1.8211    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914   -1.0464    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754   -0.1179    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14569

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1C[C@H](CO)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1

> <INCHI_KEY>
XFALPSLJIHVRKE-GFCCVEGCSA-N

> <FORMULA>
C17H15FN6O3

> <MOLECULAR_WEIGHT>
370.344

> <EXACT_MASS>
370.11896653

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83839636229514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
2.118811394666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608044786892677

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6887578145079725

> <JCHEM_POLAR_SURFACE_AREA>
106.26

> <JCHEM_REFRACTIVITY>
115.05590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tedizolid

> <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 Tedizolid (DB14569)

Structure for Tedizolid (DB14569)