3D structure for 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine (DB02911)

445109
  -OEChem-10051720053D

32 34  0     1  0  0  0  0  0999 V2000
   -0.0740    0.5579   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -2.0353    0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.1962    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    1.1551   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.6626   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.3573    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.5883   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5005   -1.7500    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.1970   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.3164   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.9654    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.3384   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -0.8072   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.7737    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -0.4465   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    1.1345    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.1196    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414    0.5244    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.8952   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -1.5056    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -2.6500    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.4624   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.9544    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -1.5664   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.2541    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -0.9221   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    1.8873    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    0.8044    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.9195   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    3.3838   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.4190    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.3006    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1

> <INCHI_KEY>
VEKRIXRQADJFAG-QMMMGPOBSA-N

> <FORMULA>
C12H14N6

> <MOLECULAR_WEIGHT>
242.2798

> <EXACT_MASS>
242.127994478

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9054701094534761

> <JCHEM_AVERAGE_POLARIZABILITY>
25.39494810152083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.8178561286666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.67014426022517

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30265381361556

> <JCHEM_PKA_STRONGEST_BASIC>
6.981290079946446

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
75.39750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-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 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine (DB02911)

Structure for 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine (DB02911)