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CHEBI:177833 - cilengitide

ChEBI IDCHEBI:177833
ChEBI Namecilengitide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40N8O7
Net Charge0
Average Mass588.666
Monoisotopic Mass588.30200
SMILESCC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
InChIKeyAMLYAMJWYAIXIA-VWNVYAMZSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
cilengitide (CHEBI:177833) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Manual XrefsDatabases
LSM-45233LINCS
154046ChemSpider
DB11890DrugBank
D03497KEGG DRUG
Registry NumbersSources
CAS:188968-51-6ChemIDplus