3D structure for (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one (DB07149)

16757525
  -OEChem-10051720573D

34 36  0     1  0  0  0  0  0999 V2000
   -2.2601   -3.7671   -0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    3.1313    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.4741   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    1.2211   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.7236   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.1678    0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.1012   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.9638   -0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4007   -0.0829   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.0684   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -1.6781    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.2693   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.9757    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.6131   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.7086    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -2.9006    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.5113    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.6088    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.3753    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.8225   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -1.7025   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.1762   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -0.5632   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -1.0084    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -2.0240    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -1.4127   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.6626   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.7173    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -2.6614    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -3.4186    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.6009    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    2.1770    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.2258   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -2.8765   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07149

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1

> <INCHI_KEY>
LCBAQTCTQXHTJG-ZETCQYMHSA-N

> <FORMULA>
C13H14FN5O

> <MOLECULAR_WEIGHT>
275.2816

> <EXACT_MASS>
275.1182383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013950022041660879

> <JCHEM_AVERAGE_POLARIZABILITY>
27.429907369794364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.11636635366666653

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562054686734333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509263462508404

> <JCHEM_PKA_STRONGEST_BASIC>
4.159544101828143

> <JCHEM_POLAR_SURFACE_AREA>
96.69

> <JCHEM_REFRACTIVITY>
73.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one (DB07149)

Structure for (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one (DB07149)