3D structure for 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM (DB08504)

10320144
  -OEChem-10051721223D

56 59  0     1  0  0  0  0  0999 V2000
    6.1678   -2.3330   -1.8032 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    1.1913    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    1.1814   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -0.8913    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -0.9776    1.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    3.1781   -0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374    0.0313    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    0.7470    0.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765   -1.2269   -0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.2156   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.6948    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555   -2.7606   -0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9665   -2.0884    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -0.2747    0.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    0.9857    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0397    0.0863    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.5972    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.7837   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.0592    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.2030   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.1056    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    0.7034    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -0.5587   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    3.9668    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    3.9637   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.4827   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876    0.3648    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.7433   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -1.1673   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -2.0662   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300   -0.0502    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -2.8220    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.1505   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.0282   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -0.2289    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -3.8519   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996   -2.6051    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736   -2.0546   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -0.9536   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    1.6201    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.2771    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -1.8295    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.6741    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -0.5608   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.0530    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.1733   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    4.8407   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    3.4039    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    4.2963    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    3.3342   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    4.6212   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    4.5668   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    1.3348    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -2.4519   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637   -3.0090   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2568    0.2398    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 29  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  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 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)C1=CC=C(C=C1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

> <INCHI_KEY>
ZNHVIJAGMFQGMS-IHPCNDPISA-N

> <FORMULA>
C22H25FN6O2

> <MOLECULAR_WEIGHT>
424.4713

> <EXACT_MASS>
424.202302279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4664566856304464

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19312437233269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.725064350333334

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.090797263050344

> <JCHEM_PKA_STRONGEST_BASIC>
6.941595072118716

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.43009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-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 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM (DB08504)

Structure for 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM (DB08504)