3D structure for (2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol (DB07379)

6914609
  -OEChem-10051721013D

54 56  0     1  0  0  0  0  0999 V2000
   -4.7265   -0.8687    1.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -4.4406    1.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -2.5021    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.2078    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.8127    0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -0.2879    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    2.7450    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    1.9601    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    3.5730   -0.9833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -3.0229    0.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1120   -2.9413   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -4.4489    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.8015   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -3.3071   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.6475   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.5180    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.1532    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    1.4891    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.0445    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    2.5412    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.0099    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    1.0227   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.7981    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    2.7599   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.6762    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    2.5998   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.5161    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    1.4778    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -2.4246    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.9034   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -3.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -5.1259    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -4.8512    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -3.6234   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -4.8716   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -3.5615   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -2.7074   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -3.1140   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -4.3642   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -0.4439   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    3.3174    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    2.0867    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.4952    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.7183    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.7404   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.5082   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    2.1000   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    2.9239   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -5.3572    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.6345   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.0677    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    1.3546    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    3.4575   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    4.3860   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 49  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1

> <INCHI_KEY>
RAMROQQYRRQPDL-OAHLLOKOSA-N

> <FORMULA>
C19H26ClN7O

> <MOLECULAR_WEIGHT>
403.909

> <EXACT_MASS>
403.188736196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006503969768171675

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58172333709335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.2755491500000007

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917206450259162

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971062376610007

> <JCHEM_PKA_STRONGEST_BASIC>
4.112541777074461

> <JCHEM_POLAR_SURFACE_AREA>
113.91

> <JCHEM_REFRACTIVITY>
113.80089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-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 (2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol (DB07379)

Structure for (2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol (DB07379)