2YBU_CX9_A_1398
  RCSB PDB12061707353D
Coordinates from PDB:2YBU:A:1398 Model:1 without hydrogens
 28 31  0  0  0  0            999 V2000
   26.2630  -36.9630  -42.8820   O 0  0  0  0  0  0  0  0  0  0  0  0
   27.4710  -37.1950  -42.7660   C 0  0  0  0  0  0  0  0  0  0  0  0
   27.9460  -38.4690  -42.5360   C 0  0  0  0  0  0  0  0  0  0  0  0
   28.4110  -36.1940  -42.9100   N 0  0  0  0  0  0  0  0  0  0  0  0
   27.3270  -39.6150  -42.3560   N 0  0  0  0  0  0  0  0  0  0  0  0
   29.2970  -38.7440  -42.4460   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.8540  -39.8250  -42.4170   C 0  0  0  0  0  0  0  0  0  0  0  0
   28.2690  -40.5710  -42.1940   C 0  0  0  0  0  0  0  0  0  0  0  0
   29.5010  -40.0080  -42.2380   N 0  0  0  0  0  0  0  0  0  0  0  0
   30.2210  -37.7760  -42.5470   N 0  0  0  0  0  0  0  0  0  0  0  0
   31.7360  -38.1630  -42.4400   C 0  0  0  0  0  0  0  0  0  0  0  0
   29.7510  -36.5110  -42.8020   C 0  0  0  0  0  0  0  0  0  0  0  0
   30.5670  -35.6250  -42.8730   O 0  0  0  0  0  0  0  0  0  0  0  0
   27.9510  -34.8270  -43.1830   C 0  0  0  0  0  0  0  0  0  0  0  0
   27.5260  -34.0460  -41.9380   C 0  0  0  0  0  0  0  0  0  0  0  0
   27.2560  -32.6530  -42.5100   C 0  0  0  0  0  0  0  0  0  0  0  0
   26.5970  -31.8070  -41.5000   N 0  0  0  0  0  0  0  0  0  0  0  0
   25.2540  -31.9750  -41.2150   C 0  0  0  0  0  0  0  0  0  0  0  0
   27.3770  -30.8700  -40.8470   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.6020  -32.8790  -41.8320   O 0  0  0  0  0  0  0  0  0  0  0  0
   24.6840  -31.1210  -40.2810   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.4410  -31.0510  -39.7770   N 0  0  0  0  0  0  0  0  0  0  0  0
   25.4600  -30.1810  -39.6020   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.3920  -30.0950  -38.8330   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.6380  -29.5220  -38.7460   N 0  0  0  0  0  0  0  0  0  0  0  0
   26.8340  -30.0430  -39.9220   N 0  0  0  0  0  0  0  0  0  0  0  0
   27.7730  -29.0380  -39.2860   C 0  0  0  0  0  0  0  0  0  0  0  0
   28.5820  -30.7580  -41.1290   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
A    1
O6
A    2
C6
A    3
C5
A    4
N1
A    5
N7
A    6
C4
A    7
CAA
A    8
C8
A    9
N9
A   10
N3
A   11
CAC
A   12
C2
A   13
O2
A   14
CAK
A   15
CAL
A   16
CA0
A   17
N10
A   18
CAP
A   19
CAR
A   20
OAF
A   21
CAV
A   22
NAX
A   23
CAT
A   24
CAJ
A   25
NAN
A   26
NAZ
A   27
CAD
A   28
OAH
M  END
>  <InstanceId>
2YBU_CX9_A_1398

>  <ChemCompId>
CX9

>  <PdbId>
2YBU

>  <ChainId>
A

>  <ResidueNumber>
1398

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C16 N8 O4

>  <Name>
3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE

>  <SystematicName>
3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9H-purin-1-yl)propyl]purine-2,6-dione

>  <Synonyms>
BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE

>  <Type>
non-polymer

>  <Formula>
C16 H18 N8 O4

>  <MolecularWeight>
386.365

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)

>  <InChIKey>
PUHJHZQYIBJCSQ-UHFFFAOYSA-N

>  <SMILES>
Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C

$$$$
