3D structure for [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid (DB01674)

17753789
  -OEChem-10051723573D

45 47  0     1  0  0  0  0  0999 V2000
    2.3205    1.8226    1.3641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.3968   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.9580    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -1.9600   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -1.3526   -2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.8487    0.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.5466    1.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.9834    1.4547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -2.1094   -0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.5839    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8831    0.4532    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -0.7520    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.0565    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    2.8326   -0.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2441   -1.6356    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.2080    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.1765    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -1.3117    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -0.7687   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -2.3845    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    3.9897   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.2082    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -0.0423   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.5296   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    1.9476   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    1.3297   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    1.2721   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.9698    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.2589    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    3.1942    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.2620    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5951    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -3.3927    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    4.4444    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    4.7695   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    3.6518   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    2.6828    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.1839    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -2.7912   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.5223   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    3.1487   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -3.2919    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    3.0158   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.9230   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762   -2.1103   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@]([H])(N)C1=NC(CC2=CNC3=CC=CC(F)=C23)=C(O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1

> <INCHI_KEY>
AYMRQIHECFEMIQ-AYVTZFPOSA-N

> <FORMULA>
C17H19FN4O4

> <MOLECULAR_WEIGHT>
362.3556

> <EXACT_MASS>
362.139033321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2944473295231254

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11647639152268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.5798957804639906

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.022824727681437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.809300989010684

> <JCHEM_PKA_STRONGEST_BASIC>
7.39919040456092

> <JCHEM_POLAR_SURFACE_AREA>
137.39000000000001

> <JCHEM_REFRACTIVITY>
90.10139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 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 [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid (DB01674)

Structure for [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid (DB01674)