3D structure for N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE (DB07653)

30281577
  -OEChem-10051721063D

41 44  0     0  0  0  0  0  0999 V2000
   -1.5319    2.1987    0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -1.8726    1.6880 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9605   -1.2094   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    0.5801   -0.5329 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4099    2.9760   -0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    3.8727   -0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    1.4706   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.3455   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.8414   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.7041   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    2.5883   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.0560   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.2502    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.1006    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -1.7921    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.6824   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.5394   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.4665    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    3.9673   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -3.1544    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.0447   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -3.7808   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.1127   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.1070    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -1.1141    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -0.8967    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1812   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    0.8829   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.9307    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.1160    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.3202    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -1.1229   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.7091   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.0772    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    4.9743   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -3.7273    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -3.5322   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -1.7248   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587    0.0608    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -4.8414   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683   -1.3428    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB07653

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)

> <INCHI_KEY>
VXTCEUDVOCLEJG-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O3

> <MOLECULAR_WEIGHT>
345.3514

> <EXACT_MASS>
345.111341361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9951225281753929

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37341478829768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.207296576252493

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.432913314081635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.697131800517893

> <JCHEM_PKA_STRONGEST_BASIC>
2.994096458116092

> <JCHEM_POLAR_SURFACE_AREA>
88.25000000000001

> <JCHEM_REFRACTIVITY>
98.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 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 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE (DB07653)

Structure for N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE (DB07653)