3D structure for (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE (DB07796)

5288257
  -OEChem-10051721093D

54 58  0     1  0  0  0  0  0999 V2000
   -4.5199    1.7667    1.6745 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.9004    0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.3248   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.4020    0.6706 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1308    1.8656   -1.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -2.3283    1.3956 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1530   -3.3550   -0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.0044    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0085    0.8286   -0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4125   -0.0780   -1.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0967   -1.4159   -0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3900    0.0465    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -1.9637    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -1.3763    1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    2.0035   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.7016   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.7534   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.8324   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -2.4447   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.3716    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    2.5474   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -2.7533   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -1.6801    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.3711    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.7222   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    3.1123    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -2.6904    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    1.4580   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.8483    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    2.0211    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    0.3193    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    1.1919   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.2273   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -2.2279   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    0.3467    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    0.7449    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.6415   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -3.0573    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -1.4039    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.9256    2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    2.8265   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    3.8352   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -2.7459   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.8315    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -3.2901   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.3564    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.2772   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    3.7604    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.8121   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.2865    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497   -2.5594    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.8270    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -3.6625   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -3.5728   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 27  2  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB07796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJYCQHGTXMVIBG-MUGJNUQGSA-O/SDF?record_type=3d

> <SMILES>
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)=[NH2+])[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)C(=O)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
GJYCQHGTXMVIBG-MUGJNUQGSA-O

> <FORMULA>
C23H24FN4O2

> <MOLECULAR_WEIGHT>
407.4607

> <EXACT_MASS>
407.188329237

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9976530814248412

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94733832958842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
2.0194066030000006

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.934161122935205

> <JCHEM_PKA_STRONGEST_BASIC>
11.487338959572906

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
122.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-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 (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE (DB07796)

Structure for (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE (DB07796)