3D structure for (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC (DB07654)

4369432
  -OEChem-10051721063D

45 48  0     1  0  0  0  0  0999 V2000
   -1.0682    2.2732    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -1.1030    2.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.1864   -0.5391 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9417    2.1938   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    3.5490   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.1102   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    0.1925   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.0480   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    0.9485    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    2.3774   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.2407   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.8893    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.6485    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.7710   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.9995    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -1.8773   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -0.4337    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    0.4409    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.5634   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    3.3567   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -3.3925    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -3.2703   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -4.0280   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.1504    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    0.2729   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    0.0663    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.9753    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.7164    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.6106   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.8506   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -0.3140   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.5200    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -1.3018   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.6448    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -0.6696    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.5026    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.7214   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    4.2560   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -3.9824    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -3.7650   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -5.1127   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -0.0106    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    0.2071   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -0.1600    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.8638    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 45  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3

> <INCHI_KEY>
VDJWWYRYKMXMKA-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O2

> <MOLECULAR_WEIGHT>
345.3945

> <EXACT_MASS>
345.147726867

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.404231123938193e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.413120235116764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.8031721359999997

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.577145964514331

> <JCHEM_PKA_STRONGEST_BASIC>
2.936103549000648

> <JCHEM_POLAR_SURFACE_AREA>
62.39

> <JCHEM_REFRACTIVITY>
102.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC (DB07654)

Structure for (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC (DB07654)