Marvin  01200911302D          

 19 21  0  0  0  0            999 V2000
    2.1442   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4297   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6334   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5 11  1  6  0  0  0
  5  6  1  0  0  0  0
  6  8  1  1  0  0  0
  8 15  1  0  0  0  0
 15 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 18 14  2  0  0  0  0
 13 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:31941

> <NAME>
oxaliplatin

> <DEFINITION>
A platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer.

> <STAR>
3

> <SYNONYM>
Oxaliplatin; oxalato(1,2-diaminocyclohexane)platinum(II); (SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum

> <IUPAC_NAME>
(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum

> <INN>
oxaliplatinum; oxaliplatino; oxaliplatine; oxaliplatin

> <BRAND_NAME>
Eloxatin

> <FORMULA>
C6H14N2.C2O4.Pt; C8H14N2O4Pt

> <MASS>
397.28584

> <MONOISOTOPIC_MASS>
397.06015

> <CHARGE>
0

> <SMILES>
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1

> <INCHI>
InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1

> <INCHIKEY>
ZROHGHOFXNOHSO-BNTLRKBRSA-L

> <CAS_REGISTRY_NUMBER>
61825-94-3

> <GMELIN_REGISTRY_NUMBER>
28892

> <REAXYS_REGISTRY_NUMBER>
15700099

> <CHEMIDPLUS>
63121-00-6

> <DRUGBANK_ACCESSION>
DB00526

> <KEGG_DRUG_ACCESSION>
D01790

> <LINCS_ACCESSION>
LSM-6352

> <WIKIPEDIA_ACCESSION>
Oxaliplatin

> <PUBMED_CITATION>
11300320; 14755010; 15477639; 17347561; 18440088; 19138416; 19735649; 27756654; 28186109; 28398406; 28415810; 28499428; 28505615; 28624791; 28642473; 28654098; 28695397; 28762171; 28777427; 28800641; 28811232; 28812173; 28837658; 28876454; 28881354; 28881481; 28884286; 28894576; 28924870; 28938919

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