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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:36:05 UTC

Update Date

2021-09-26 23:05:22 UTC

HMDB ID

HMDB0252659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pictilisib

Description

Pictilisib, also known as GDC0941, belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on Pictilisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pictilisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pictilisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05041404302D          

 35 40  0  0  0  0            999 V2000
   -3.5159   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 16  1  0  0  0  0
 34 21  1  0  0  0  0
 35  1  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END

HMDB0252659
     RDKit          3D
Pictilisib
 62 67  0  0  0  0  0  0  0  0999 V2000
    7.9419    0.5732    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    1.6846   -0.6636 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0436    3.0485   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    1.8176   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    1.1767   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0943   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.1192   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.8361   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4360   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.1718   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1587   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -0.1144   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.8038   -0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.7739   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    1.8155   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    1.7548    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.6756   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    3.6810   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    3.7609   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    4.6135   -2.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    4.2409   -2.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1275   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.8123   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.1833    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.1400    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.1775    1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -2.0216    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.2375    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3398    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -4.5473    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.3586    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -1.0948    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -2.0340    0.4597 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.5738   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.3190    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.1627    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.0969    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -0.2431   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.0131   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.4117   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.2569    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -2.0893   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0425   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.5489   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5967   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    0.9735    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    2.6311    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    4.4358   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    5.4187   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.5984   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -1.0714    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -2.0398    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -3.2159    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -3.3183    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -5.4359    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -4.6985    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.6363    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.3407    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.9781   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8655    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.3968    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.0200    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 32  2  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 33 10  1  0
 32 12  1  0
 23 15  1  0
 31 26  1  0
 23 19  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END


  Mrv0541 05041404302D          

 35 40  0  0  0  0            999 V2000
   -3.5159   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
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 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 19  1  0  0  0  0
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 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 16  1  0  0  0  0
 34 21  1  0  0  0  0
 35  1  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252659

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)

> <INCHI_KEY>
LHNIIDJUOCFXAP-UHFFFAOYSA-N

> <FORMULA>
C23H27N7O3S2

> <MOLECULAR_WEIGHT>
513.636

> <EXACT_MASS>
513.161679145

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30784694484644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.4578527363333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191970890600302

> <JCHEM_PKA_STRONGEST_BASIC>
6.258423592930067

> <JCHEM_POLAR_SURFACE_AREA>
107.55

> <JCHEM_REFRACTIVITY>
147.18230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252659
     RDKit          3D
Pictilisib
 62 67  0  0  0  0  0  0  0  0999 V2000
    7.9419    0.5732    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    1.6846   -0.6636 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0436    3.0485   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    1.8176   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    1.1767   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0943   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.1192   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.8361   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4360   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.1718   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1587   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -0.1144   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.8038   -0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.7739   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    1.8155   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    1.7548    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.6756   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    3.6810   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    3.7609   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    4.6135   -2.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    4.2409   -2.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1275   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.8123   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.1833    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.1400    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.1775    1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -2.0216    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.2375    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3398    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -4.5473    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.3586    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -1.0948    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -2.0340    0.4597 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.5738   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.3190    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.1627    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.0969    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -0.2431   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.0131   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.4117   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.2569    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -2.0893   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0425   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.5489   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5967   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    0.9735    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    2.6311    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    4.4358   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    5.4187   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.5984   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -1.0714    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -2.0398    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -3.2159    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -3.3183    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -5.4359    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -4.6985    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.6363    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.3407    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.9781   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8655    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.3968    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.0200    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 32  2  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 33 10  1  0
 32 12  1  0
 23 15  1  0
 31 26  1  0
 23 19  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   35                                                            
CONECT    2    3    4                                                       
CONECT    3    2   17                                                       
CONECT    4    2   19                                                       
CONECT    5    7   28                                                       
CONECT    6    8   28                                                       
CONECT    7    5   30                                                       
CONECT    8    6   30                                                       
CONECT    9   11   29                                                       
CONECT   10   12   29                                                       
CONECT   11    9   33                                                       
CONECT   12   10   33                                                       
CONECT   13   16   20                                                       
CONECT   14   18   24                                                       
CONECT   15   16   28                                                       
CONECT   16   13   15   34                                                  
CONECT   17    3   18   22                                                  
CONECT   18   14   17   19                                                  
CONECT   19    4   18   27                                                  
CONECT   20   13   21   25                                                  
CONECT   21   20   23   34                                                  
CONECT   22   17   25   26                                                  
CONECT   23   21   26   29                                                  
CONECT   24   14   27                                                       
CONECT   25   20   22                                                       
CONECT   26   22   23                                                       
CONECT   27   19   24                                                       
CONECT   28    5    6   15                                                  
CONECT   29    9   10   23                                                  
CONECT   30    7    8   35                                                  
CONECT   31   35                                                            
CONECT   32   35                                                            
CONECT   33   11   12                                                       
CONECT   34   16   21                                                       
CONECT   35    1   30   31   32                                             
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0252659
HETATM    1  C1  UNL     1       7.942   0.573   0.373  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.063   1.685  -0.664  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.044   3.048  -0.030  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.811   1.818  -1.963  1.00  0.00           O  
HETATM    5  N1  UNL     1       5.453   1.177  -0.908  1.00  0.00           N  
HETATM    6  C2  UNL     1       5.351  -0.094  -1.557  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.867  -1.119  -0.561  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.516  -0.836  -0.132  1.00  0.00           N  
HETATM    9  C4  UNL     1       2.600  -1.436  -1.060  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.175  -1.172  -0.631  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.360  -0.159  -1.038  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.882  -0.114  -0.519  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.872   0.804  -0.766  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.073   0.774  -0.200  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.077   1.816  -0.539  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.287   1.755   0.077  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.257   2.676  -0.188  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.013   3.681  -1.090  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.782   3.761  -1.732  1.00  0.00           C  
HETATM   20  N4  UNL     1      -4.273   4.613  -2.639  1.00  0.00           N  
HETATM   21  N5  UNL     1      -3.054   4.241  -2.921  1.00  0.00           N  
HETATM   22  C14 UNL     1      -2.719   3.127  -2.206  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.819   2.812  -1.441  1.00  0.00           C  
HETATM   24  N6  UNL     1      -3.414  -0.183   0.679  1.00  0.00           N  
HETATM   25  C16 UNL     1      -2.476  -1.140   0.978  1.00  0.00           C  
HETATM   26  N7  UNL     1      -2.771  -2.177   1.873  1.00  0.00           N  
HETATM   27  C17 UNL     1      -4.050  -2.022   2.611  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.889  -3.237   2.295  1.00  0.00           C  
HETATM   29  O3  UNL     1      -4.180  -4.340   2.797  1.00  0.00           O  
HETATM   30  C19 UNL     1      -3.037  -4.547   2.042  1.00  0.00           C  
HETATM   31  C20 UNL     1      -2.064  -3.359   2.190  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.227  -1.095   0.379  1.00  0.00           C  
HETATM   33  S2  UNL     1       0.195  -2.034   0.460  1.00  0.00           S  
HETATM   34  C22 UNL     1       3.313   0.574  -0.020  1.00  0.00           C  
HETATM   35  C23 UNL     1       4.613   1.319   0.240  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.789   1.163   0.832  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.326   0.097   1.158  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.422  -0.243  -0.223  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.588  -0.013  -2.360  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.336  -0.412  -1.981  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.561  -1.257   0.284  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.834  -2.089  -1.129  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.724  -1.043  -2.070  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.681  -2.549  -1.077  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.725   0.597  -1.776  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.495   0.974   0.788  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.223   2.631   0.301  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.777   4.436  -1.322  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.839   5.419  -3.004  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.778   2.598  -2.234  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.539  -1.071   2.408  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.751  -2.040   3.698  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.861  -3.216   2.793  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.953  -3.318   1.192  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.509  -5.436   2.390  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.300  -4.698   0.972  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.203  -3.636   1.604  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.818  -3.341   3.285  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.957   0.978  -1.012  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.587   0.866   0.770  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.344   2.397   0.327  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.083   1.020   1.195  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   35
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   34
CONECT    9   10   43   44
CONECT   10   11   11   33
CONECT   11   12   45
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   24   24
CONECT   15   16   16   23
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   48
CONECT   19   20   23   23
CONECT   20   21   49
CONECT   21   22   22
CONECT   22   23   50
CONECT   24   25
CONECT   25   26   32   32
CONECT   26   27   31
CONECT   27   28   51   52
CONECT   28   29   53   54
CONECT   29   30
CONECT   30   31   55   56
CONECT   31   57   58
CONECT   32   33
CONECT   34   35   59   60
CONECT   35   61   62
END

HMDB0252659
     RDKit          3D
Pictilisib
 62 67  0  0  0  0  0  0  0  0999 V2000
    7.9419    0.5732    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    1.6846   -0.6636 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0436    3.0485   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    1.8176   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    1.1767   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0943   -1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -1.1192   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.8361   -0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.4360   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.1718   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1587   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -0.1144   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.8038   -0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.7739   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    1.8155   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    1.7548    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.6756   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    3.6810   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    3.7609   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    4.6135   -2.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    4.2409   -2.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.1275   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    2.8123   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.1833    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -1.1400    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.1775    1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -2.0216    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -3.2375    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3398    2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -4.5473    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.3586    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -1.0948    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -2.0340    0.4597 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.5738   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.3190    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.1627    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.0969    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -0.2431   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -0.0131   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.4117   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.2569    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -2.0893   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0425   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.5489   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5967   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    0.9735    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    2.6311    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    4.4358   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    5.4187   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.5984   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -1.0714    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -2.0398    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -3.2159    2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -3.3183    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -5.4359    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -4.6985    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.6363    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.3407    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.9781   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8655    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.3968    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.0200    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 32  2  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 33 10  1  0
 32 12  1  0
 23 15  1  0
 31 26  1  0
 23 19  2  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GDC0941	ChEBI
Pictrelisib	Kegg
2-(1H-Indazol-4-yl)-6-(4-methanesulfonylpiperazin-1-ylmethyl)-4-morpholin-4-ylthieno(3,2-D)pyrimidine	MeSH
Pictilisib	MeSH

Chemical Formula

C₂₃H₂₇N₇O₃S₂

Average Molecular Weight

513.636

Monoisotopic Molecular Weight

513.161679145

IUPAC Name

4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole

Traditional Name

4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1

InChI Identifier

InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)

InChI Key

LHNIIDJUOCFXAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Polyol
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organopnictogen compound
Alcohol
Primary amine
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.24	ALOGPS
logP	2.46	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	6.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.18 m³·mol⁻¹	ChemAxon
Polarizability	54.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.322	30932474
DeepCCS	[M-H]-	215.927	30932474
DeepCCS	[M-2H]-	248.812	30932474
DeepCCS	[M+Na]+	224.235	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.7	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	204.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pictilisib	CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1	5548.1	Standard polar	33892256
Pictilisib	CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1	4369.0	Standard non polar	33892256
Pictilisib	CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1	5099.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pictilisib,1TMS,isomer #1	C[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	4737.2	Semi standard non polar	33892256
Pictilisib,1TMS,isomer #1	C[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	4495.3	Standard non polar	33892256
Pictilisib,1TMS,isomer #1	C[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	6803.3	Standard polar	33892256
Pictilisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	4796.8	Semi standard non polar	33892256
Pictilisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	4750.9	Standard non polar	33892256
Pictilisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=CC2=C(C3=NC(N4CCOCC4)=C4SC(CN5CCN(S(C)(=O)=O)CC5)=CC4=N3)C=CC=C21	6692.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 10V, Positive-QTOF	splash10-03di-0100390000-29e9ae729b3ac3645005	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 20V, Positive-QTOF	splash10-0f7a-7305920000-12fc8610fdfb3059a1eb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 40V, Positive-QTOF	splash10-00ks-9414200000-b2378bf81e3a6c67193c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 10V, Negative-QTOF	splash10-03fr-8011190000-79d9a4864a912b66c32c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 20V, Negative-QTOF	splash10-004i-9100210000-430c0ba34267e408f7c1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 40V, Negative-QTOF	splash10-004i-9011000000-9f1b28839ab305b04047	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 10V, Positive-QTOF	splash10-03di-0000090000-f601c59cc1644b48a63e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 20V, Positive-QTOF	splash10-03di-0001190000-88de4b809125d2126733	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 40V, Positive-QTOF	splash10-0f84-0007900000-13c35b97a2ae61c59ce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 10V, Negative-QTOF	splash10-03di-0000090000-f487f22d4d0b7dc1c474	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 20V, Negative-QTOF	splash10-03di-0000590000-063a204c4f074d7a9e47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pictilisib 40V, Negative-QTOF	splash10-02t9-4914820000-20d0f5ce2ead953cfc96	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11663

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21437049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphoinositide 3-kinase inhibitor

METLIN ID

Not Available

PubChem Compound

17755052

PDB ID

Not Available

ChEBI ID

65326

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pictilisib (HMDB0252659)

MOL for HMDB0252659 (Pictilisib)

3D MOL for HMDB0252659 (Pictilisib)

3D SDF for HMDB0252659 (Pictilisib)

3D-SDF for HMDB0252659 (Pictilisib)

PDB for HMDB0252659 (Pictilisib)

3D PDB for HMDB0252659 (Pictilisib)

SMILES for HMDB0252659 (Pictilisib)

INCHI for HMDB0252659 (Pictilisib)

Structure for HMDB0252659 (Pictilisib)

3D Structure for HMDB0252659 (Pictilisib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra