CHEBI:5847 - ICI D1694

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ChEBI Name ICI D1694
ChEBI ID CHEBI:5847
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C21H22N4O6S
Net Charge 0
Average Mass 458.489
Monoisotopic Mass 458.126
InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-N
SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ICI D1694 (CHEBI:5847) is a N-acyl-amino acid (CHEBI:51569)
Synonyms Sources
D-1694 DrugCentral
ICI D1694 KEGG COMPOUND
ICI-D1694 DrugCentral
Raltitrexed KEGG COMPOUND
Tomudex KEGG COMPOUND
ZD-1694 DrugCentral
ZD1694 KEGG COMPOUND
Manual Xrefs Databases
2353 DrugCentral
C11372 KEGG COMPOUND
D01064 KEGG DRUG
D16 PDBeChem
View more database links
Registry Number Type Source
112887-68-0 CAS Registry Number KEGG COMPOUND
Last Modified
22 February 2017