3D structure for N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE (DB07963)

25150856
  -OEChem-10051721123D

36 37  0     0  0  0  0  0  0999 V2000
    0.6108   -4.2659    0.4361 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    1.1347    1.8678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    0.9694   -0.6385 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.5944    0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.9911    1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.4173    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -0.1471   -1.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    1.1042   -0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.5101    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.0956    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4671    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -0.1242   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.2529    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.8587    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    2.0451   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.1558    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -2.2301    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.5763    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.6944    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.5735   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573    1.0639    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -0.2041   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    0.6146   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.2661   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    1.5213   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    2.1673   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    3.0151   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -2.6191    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.3750   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    1.4479    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    2.3259    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.2075   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    1.7012    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.5525   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.8053    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -1.2670    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 36  1  0  0  0  0
  7 24  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)

> <INCHI_KEY>
YZQVXOZCPWWABX-UHFFFAOYSA-N

> <FORMULA>
C16H12F2INO4

> <MOLECULAR_WEIGHT>
447.1721

> <EXACT_MASS>
446.977907707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5935834722947018

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74188280653863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-yl}formamido)propanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.970566612

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.835363178615363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035468144214073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650466098085395

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
91.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 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 N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE (DB07963)

Structure for N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE (DB07963)