3D structure for (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol (DB08463)

10224714
  -OEChem-10051721213D

61 64  0     1  0  0  0  0  0999 V2000
    7.3365    1.8161   -1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -2.7052    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    2.0262   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.3116    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.7193    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -0.1373   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.9373   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203    1.2235   -0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -3.2072    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    2.0936   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1619   -1.3962    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.4266    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    3.4913    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -0.2008   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.8405   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.4611    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -2.8567   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -2.7544    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    1.7711   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    1.0966   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    3.8664    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    0.8391   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.6553   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    0.7886    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.3640   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    0.4167   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.5498    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    0.1157   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.1747    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5255   -1.3397    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7573    1.0238   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541   -0.2246    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -4.3017    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    1.3787    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    4.2465   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    3.5435    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    2.8786   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -4.5416    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -3.1730   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -3.3609   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -1.7814   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140   -1.6743    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -3.2515    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -3.0031    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.7781   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    2.4983   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -1.0191   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.6493   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    1.7460    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    3.1271    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    3.9446    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    4.8378    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.6925   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    0.9303    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420    1.1445   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    0.2739   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513    0.5117    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -2.0401    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9551   -2.3354    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    1.9252   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4329   -0.3294    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 55  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 28  1  0  0  0  0
  8 31  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

> <INCHI_KEY>
HOCBJBNQIQQQGT-LJQANCHMSA-N

> <FORMULA>
C24H29N7O

> <MOLECULAR_WEIGHT>
431.5334

> <EXACT_MASS>
431.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13259468436830285

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60155682401019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.708186331333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.423585055948147

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323028608363002

> <JCHEM_PKA_STRONGEST_BASIC>
5.269670474422032

> <JCHEM_POLAR_SURFACE_AREA>
100.78

> <JCHEM_REFRACTIVITY>
128.7516

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-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 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol (DB08463)

Structure for (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol (DB08463)