CHEBI:177833 - cilengitide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name cilengitide
ChEBI ID CHEBI:177833
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40N8O7
Net Charge 0
Average Mass 588.666
Monoisotopic Mass 588.30200
InChI InChI=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
InChIKey AMLYAMJWYAIXIA-VWNVYAMZSA-N
SMILES O=C1N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H]1C(C)C)C)CC2=CC=CC=C2)CC(O)=O
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
154046 ChemSpider
D03497 KEGG DRUG
DB11890 KEGG DRUG
LSM-45233 LINCS
View more database links
Registry Number Type Source
188968-51-6 CAS Registry Number ChemIDplus