3D structure for 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE (DB08546)

4369485
  -OEChem-10051721223D

57 62  0     1  0  0  0  0  0999 V2000
    0.5130   -3.7266    3.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.7767   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    0.4418   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    3.8506    0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    3.0075    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.9779    0.9452 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3889   -0.9329   -1.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    2.7279   -0.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.8421    0.7283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.9225    0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8685   -1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6850   -1.8941   -1.4181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5678   -1.8324   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0197   -4.2715    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.5349    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.8862    2.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6935   -2.2257   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.6290   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -0.6288   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.0063   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -0.6768   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.5304    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.7871   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.4315   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.6386    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.5892    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.9867   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.2891   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.7456    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    2.6668    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.9975    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.1856    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    4.0601    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -2.6238    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -3.8469   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.2486   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.7310   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -4.7433    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -4.9515    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.6698    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.8417    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -4.6400    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.6901   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.5385   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -3.4615    4.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.5725   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.6020    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    0.3399   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    2.5253    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.3807   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.6483   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    0.6221    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189    3.5454   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    1.9311   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    4.1289    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    5.0082    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    4.5389    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 29  2  0  0  0  0
  9 57  1  0  0  0  0
 10 11  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 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  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 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  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 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[N@]2[C@@]([H])(C1)[C@]1([H])C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@]1([H])[C@]2([H])C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1

> <INCHI_KEY>
CETLUACQMGBMFH-ZALSBGIRSA-N

> <FORMULA>
C24H24N4O5

> <MOLECULAR_WEIGHT>
448.4712

> <EXACT_MASS>
448.174669898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9925904551510318

> <JCHEM_AVERAGE_POLARIZABILITY>
45.366419792049314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aS,4R,7R,8aS,8bR)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3522405213333342

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.943263891338347

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.831536056986527

> <JCHEM_PKA_STRONGEST_BASIC>
11.48228933212545

> <JCHEM_POLAR_SURFACE_AREA>
129.18000000000004

> <JCHEM_REFRACTIVITY>
128.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE (DB08546)

Structure for 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE (DB08546)