3D structure for 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE (DB07741)

46937090
  -OEChem-10051721083D

59 63  0     1  0  0  0  0  0999 V2000
    3.5260    2.3650    2.4797 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    3.0131    2.5070 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -4.2490   -1.8395 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.4103    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    1.0485   -1.7915 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6694    0.5768    1.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -2.6392    1.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -2.2403   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.2512   -0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9824    1.5407   -1.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2250    1.7328    0.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2225    1.5600   -0.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1847    1.7981    0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2900    2.4599   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.5286   -3.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    0.4787    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    2.7937   -3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.7334   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.8392    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.4010    1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    1.3448    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.6386   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.4270    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.5843    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.3993   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -0.7878    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -2.5960    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.2116    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -1.6003    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -3.5495   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -2.1651   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -3.3340   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    3.3402   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.6846   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.4318    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    2.5688   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.5715    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    3.3556   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.9091   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    0.7713   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    1.6912   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    3.0400   -4.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    3.6472   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    3.8007    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    0.0973    2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -0.9036    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    2.4125    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.1441   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    1.0763    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -2.4675   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.7764    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -0.3064    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584   -0.9498    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -4.4594   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.9979   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536   -2.9026   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.5373   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117   -2.1964    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -3.1391    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 29  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
VPNYXOTTXAXSIH-SXYSDOLCSA-N

> <FORMULA>
C24H27F3N4O

> <MOLECULAR_WEIGHT>
444.4926

> <EXACT_MASS>
444.213696121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8489342357864131

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05582457538051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4012017183333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.73870603706368

> <JCHEM_POLAR_SURFACE_AREA>
75.59

> <JCHEM_REFRACTIVITY>
114.98519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-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 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE (DB07741)

Structure for 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE (DB07741)