3LP2_LP9_A_601
  RCSB PDB12061709383D
Coordinates from PDB:3LP2:A:601 Model:1 without hydrogens
 30 32  0  0  0  0            999 V2000
    9.1360    8.3570   25.2210   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.6280    9.5030   27.1800   N 0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    6.5730   26.0080   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.1390    9.2610   24.8700   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    9.8290   25.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.6550    8.6320   27.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    8.0290   26.5540   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    8.3290   28.8380   N 0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    7.4770   29.2980   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    6.8560   28.3270   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.8680    7.1390   26.9630   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    5.8980   28.7420   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    6.1670   29.5950   O 0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    7.2370   30.5980   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    8.9650   29.7690   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.4050    9.5750   23.5960   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.8350   10.7820   23.2190   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.8740   11.7570   22.9740   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.2700   13.0310   22.5710   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   13.4030   22.3740   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.5380   12.3930   22.6260   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.1810   11.1050   23.0310   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.9240   14.6600   21.9940   N 0  0  0  0  0  0  0  0  0  0  0  0
   11.0620   15.4580   21.1120   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.3480   15.2760   19.6210   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.1160   15.3540   22.5070   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.4000   15.1080   21.7120   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.6790    4.7470   28.0640   O 0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    4.0420   26.3600   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    3.9960   27.8480   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  2  2  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
A    1
C
A    2
N
A    3
O
A    4
C1
A    5
C2
A    6
C3
A    7
C4
A    8
N5
A    9
C6
A   10
C7
A   11
C8
A   12
C9
A   13
O10
A   14
O11
A   15
O12
A   16
O13
A   17
C14
A   18
C15
A   19
C16
A   20
C17
A   21
C18
A   22
C19
A   23
N20
A   24
C21
A   25
C22
A   26
C23
A   27
C24
A   28
O25
A   29
C26
A   30
C27
M  END
>  <InstanceId>
3LP2_LP9_A_601

>  <ChemCompId>
LP9

>  <PdbId>
3LP2

>  <ChainId>
A

>  <ResidueNumber>
601

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C21 N3 O6

>  <Name>
3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium

>  <SystematicName>
ethyl 6-[4-(diethylamino)phenoxy]-1,4-dihydroxy-2-oxo-1,8-naphthyridine-3-carboxylate

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C21 H23 N3 O6

>  <MolecularWeight>
413.424

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C21H23N3O6/c1-4-23(5-2)13-7-9-14(10-8-13)30-15-11-16-18(25)17(21(27)29-6-3)20(26)24(28)19(16)22-12-15/h7-12,25,28H,4-6H2,1-3H3

>  <InChIKey>
ZAOGVQGDYHKJCT-UHFFFAOYSA-N

>  <SMILES>
CCN(CC)c1ccc(cc1)Oc2cc3c(nc2)N(C(=O)C(=C3O)C(=O)OCC)O

$$$$
