3D structure for 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA (DB07451)

445332
  -OEChem-10051721023D

43 45  0     1  0  0  0  0  0999 V2000
    7.8551   -1.9710    0.4141 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.7105    1.6864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.3920   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    2.1937    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211   -0.4831   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.5800   -0.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.2433   -0.8235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    0.4042    0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    2.4669    0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106    2.6811   -0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6113    2.9115   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.0747    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.5907    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    0.2556    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -0.7127    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.0477    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -1.5319    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -1.2393   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -2.7432   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -0.2760   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493   -3.0559   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -1.4487   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.9672   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.1302    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3015    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    3.2252    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    3.5803   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    3.9365   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.2177   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    0.8970   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.6837    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -2.5457    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.3256   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.2973   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -3.2384    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -3.1433   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -2.5436   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -4.1323   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416   -2.7300   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -1.9624   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -2.8900   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    0.4374    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

> <INCHI_KEY>
VRAJWAGCJIXJHQ-YPMHNXCESA-N

> <FORMULA>
C18H17BrFN3O3

> <MOLECULAR_WEIGHT>
422.248

> <EXACT_MASS>
421.043732277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1037434712063634

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00473626531468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.9582857596666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.817239829485414

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.935917668092167

> <JCHEM_PKA_STRONGEST_BASIC>
2.127238479755332

> <JCHEM_POLAR_SURFACE_AREA>
91.32

> <JCHEM_REFRACTIVITY>
99.27859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 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 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA (DB07451)

Structure for 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA (DB07451)