Marvin  01160816262D          

 20 22  0  0  1  0            999 V2000
   -0.4769  -11.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769  -12.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913  -10.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913  -10.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058  -11.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913  -12.5862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078  -11.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078  -12.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213  -13.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0364  -13.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213  -14.5603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078  -15.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891  -15.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059  -13.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0204  -13.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059  -14.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0204  -14.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058  -12.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203  -12.5862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4  1  1  0  0  0  0
  6 19  1  0  0  0  0
 19  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  2  0  0  0  0
  4  5  2  0  0  0  0
 10  9  1  1  0  0  0
 12 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 15  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 18  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:43467

> <NAME>
immucillin G

> <STAR>
3

> <SYNONYM>
1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL; (1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol

> <IUPAC_NAME>
2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

> <FORMULA>
C11H15N5O4

> <MASS>
281.26810

> <MONOISOTOPIC_MASS>
281.11240

> <CHARGE>
0

> <SMILES>
Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI>
InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

> <INCHIKEY>
KBIDJCVAURJXFG-PVEDRDFWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8581250

> <PDBECHEM_ACCESSION>
IMG

$$$$