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CHEBI:5847 - ICI D1694

Default Structure
ChEBI IDCHEBI:5847
ChEBI NameICI D1694
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC21H22N4O6S
Net Charge0
Average Mass458.496
Monoisotopic Mass458.12601
SMILESCc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIInChI=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
InChIKeyIVTVGDXNLFLDRM-HNNXBMFYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
ICI D1694 (CHEBI:5847) is a N-acyl-amino acid (CHEBI:51569)
Synonyms  Source
D-1694DrugCentral
ICI D1694KEGG COMPOUND
ICI-D1694DrugCentral
RaltitrexedKEGG COMPOUND
TomudexKEGG COMPOUND
ZD-1694DrugCentral
Manual XrefsDatabases
2353DrugCentral
C11372KEGG COMPOUND
D01064KEGG DRUG
D16PDBeChem
HMDB0014438HMDB
Registry NumbersSources
CAS:112887-68-0KEGG COMPOUND