oxaliplatin (CHEBI:31941)

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CHEBI:31941 - oxaliplatin

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ChEBI Name	oxaliplatin

ChEBI ID	CHEBI:31941

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

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ChemicalBook:CB2142317, eMolecules:504329, ZINC000000388593

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

Marvin 01220912333D

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Marvin 01220912333D

29 31 0 0 0 0 999 V2000

0.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0

0.0216 1.9931 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0

1.8773 0.1052 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.9166 -0.1651 -0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.0570 -2.0253 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0

0.3218 -2.2947 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4112 -2.3955 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4584 -2.4664 -0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0

-2.2601 -1.5467 -1.0496 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.6356 -3.9341 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.8037 -2.3619 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.1301 -4.2856 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2055 -4.0605 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2029 -4.5339 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.8842 -3.3534 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.2199 -5.1938 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5262 -4.2720 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.6741 -1.8994 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.8392 -3.5685 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5851 -3.4631 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.1396 -1.3059 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.0667 -1.7653 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8923 -1.6725 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4705 0.0793 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0594 0.4077 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1681 1.3376 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0

3.2075 1.6136 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0

1.0648 2.3973 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2723 3.5468 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 1 0 0 0 0

1 4 1 0 0 0 0

1 5 1 0 0 0 0

2 28 1 0 0 0 0

3 26 1 0 0 0 0

4 9 1 0 0 0 0

4 24 1 0 0 0 0

4 25 1 0 0 0 0

5 6 1 0 0 0 0

5 7 1 0 0 0 0

5 8 1 0 0 0 0

8 9 1 0 0 0 0

8 10 1 0 0 0 0

8 11 1 0 0 0 0

9 18 1 0 0 0 0

9 23 1 0 0 0 0

10 12 1 0 0 0 0

10 13 1 0 0 0 0

10 14 1 0 0 0 0

12 15 1 0 0 0 0

12 16 1 0 0 0 0

12 17 1 0 0 0 0

15 18 1 0 0 0 0

15 19 1 0 0 0 0

15 20 1 0 0 0 0

18 21 1 0 0 0 0

18 22 1 0 0 0 0

26 27 2 0 0 0 0

26 28 1 0 0 0 0

28 29 2 0 0 0 0

M END): 17 ms

reading 29 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

29 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Wikipedia	License
5,6-Dimethylbenzimidazole is a natural benzimidazole derivative. It is a component of vitamin B12 where it serves as a ligand for the cobalt atom. 5,6-Dimethylbenzimidazole is biosynthesized from flavin mononucleotide by the enzyme 5,6-dimethylbenzimidazole synthase.
Read full article at Wikipedia

Formulae

C6H14N2.C2O4.Pt
C8H14N2O4Pt

Net Charge

Average Mass

397.28584

Monoisotopic Mass

397.06015

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

SMILES

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

Roles Classification
Biological Role(s):	mutagen An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	oxaliplatin (CHEBI:31941) has role antineoplastic agent (CHEBI:35610) oxaliplatin (CHEBI:31941) has role mutagen (CHEBI:25435) oxaliplatin (CHEBI:31941) is a platinum coordination entity (CHEBI:33862)

Incoming	cucurbit[7]uril—oxaliplatin (CHEBI:51436) has part oxaliplatin (CHEBI:31941)

IUPAC Name

(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-κ²N,N'][ethanedioato(2−)-κ²O¹,O²]platinum

INNs	Sources
oxaliplatin	KEGG DRUG
oxaliplatine	ChEBI
oxaliplatino	DrugBank
oxaliplatinum	DrugBank

Synonyms	Sources
(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2−)-O,O')platinum	ChemIDplus
oxalato(1,2-diaminocyclohexane)platinum(II)	ChemIDplus
Oxaliplatin	KEGG COMPOUND

Brand Name	Source
Eloxatin	KEGG DRUG

Manual Xrefs	Databases
D01790	KEGG DRUG
DB00526	DrugBank
LSM-6352	LINCS
Oxaliplatin	Wikipedia
View more database links

Registry Numbers	Types	Sources
1046012	Gmelin Registry Number	Gmelin
15700099	Reaxys Registry Number	Reaxys
28892	Gmelin Registry Number	Gmelin
61825-94-3	CAS Registry Number	KEGG COMPOUND
63121-00-6	CAS Registry Number	ChemIDplus

Citations	Types	Sources
11300320	PubMed citation	Europe PMC
14755010	PubMed citation	Europe PMC
15477639	PubMed citation	Europe PMC
17347561	PubMed citation	Europe PMC
18440088	PubMed citation	Europe PMC
19138416	PubMed citation	Europe PMC
19735649	PubMed citation	Europe PMC
27756654	PubMed citation	Europe PMC
28186109	PubMed citation	Europe PMC
28398406	PubMed citation	Europe PMC
28415810	PubMed citation	Europe PMC
28499428	PubMed citation	Europe PMC
28505615	PubMed citation	Europe PMC
28624791	PubMed citation	Europe PMC
28642473	PubMed citation	Europe PMC
28654098	PubMed citation	Europe PMC
28695397	PubMed citation	Europe PMC
28762171	PubMed citation	Europe PMC
28777427	PubMed citation	Europe PMC
28800641	PubMed citation	Europe PMC
28811232	PubMed citation	Europe PMC
28812173	PubMed citation	Europe PMC
28837658	PubMed citation	Europe PMC
28876454	PubMed citation	Europe PMC
28881354	PubMed citation	Europe PMC
28881481	PubMed citation	Europe PMC
28884286	PubMed citation	Europe PMC
28894576	PubMed citation	Europe PMC
28924870	PubMed citation	Europe PMC
28938919	PubMed citation	Europe PMC

Last Modified

26 September 2017

CHEBI:31941 - oxaliplatin

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