3D structure for 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE (DB07324)

24832022
  -OEChem-10051721003D

39 41  0     0  0  0  0  0  0999 V2000
   -2.7737    4.1023   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    2.5124    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.7235    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.0376    0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    0.7467    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7262    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    2.7091    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.1259   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -1.5810   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -2.3169    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -2.2015   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -3.6733    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -3.5580    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -4.2938    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.7497   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    2.8239    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -1.7035    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    3.9590   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -0.5752    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -0.5948   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -1.3052   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -1.1884    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199   -1.2986   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    1.3257    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.1767   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    0.0397   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.5848    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -1.6432   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -4.2617    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -4.0411    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -5.3499    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    2.3560   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    4.8391   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.3670   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -2.0927    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -0.6066   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -1.7365   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    3.1889    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    3.2034    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 17 22  3  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

> <INCHI_KEY>
ZUJWSOPIDUWELP-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011048439357790716

> <JCHEM_AVERAGE_POLARIZABILITY>
33.498952233696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.2157318063333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.60790067775776

> <JCHEM_PKA_STRONGEST_BASIC>
4.072855272380798

> <JCHEM_POLAR_SURFACE_AREA>
93.36999999999999

> <JCHEM_REFRACTIVITY>
95.18580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-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 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE (DB07324)

Structure for 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE (DB07324)