3D structure for METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE (DB07962)

25150855
  -OEChem-10051721123D

39 40  0     0  0  0  0  0  0999 V2000
    0.3632    4.1325    0.5123 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    1.1955   -1.9091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -1.1265   -0.1660 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.4610    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -2.1424    1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.1224    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.0854   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.2477   -0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.3729    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.2313    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.6040    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.0143    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -2.2180   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    1.1181    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -1.2910    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.7223    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.8041   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    2.0951    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.4181   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.8224    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    0.0425   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -1.1979    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   -0.5013   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -0.7655   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913    1.3714    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.6589    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -2.3265   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -3.1852   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.4826    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.5084   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.5765   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.6957    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -1.1658    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    0.3790   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295   -1.8259    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    2.4309    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    1.7592    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    2.0907   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    1.2267   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 26  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
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

> <INCHI_KEY>
ZMRRBWRMQPQQAN-UHFFFAOYSA-N

> <FORMULA>
C17H14F2INO4

> <MOLECULAR_WEIGHT>
461.1986

> <EXACT_MASS>
460.993557771

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5940484188868543

> <JCHEM_AVERAGE_POLARIZABILITY>
38.033722561539655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.116460667999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.490882353746024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.834652368737681

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650349079116554

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
96.49859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-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 METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE (DB07962)

Structure for METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE (DB07962)