EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:222099 - Pacidamycin 4

ChEBI IDCHEBI:222099
ChEBI NamePacidamycin 4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H45N9O11
Net Charge0
Average Mass803.830
Monoisotopic Mass803.32385
SMILESC[C@H](NC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1
InChIInChI=1S/C38H45N9O11/c1-19(42-37(56)43-28(36(54)55)15-22-17-40-27-10-5-4-9-25(22)27)32(51)45-31(20(2)46(3)34(53)26(39)14-21-7-6-8-23(48)13-21)33(52)41-18-24-16-29(49)35(58-24)47-12-11-30(50)44-38(47)57/h4-13,17-20,26,28-29,31,35,40,48-49H,14-16,39H2,1-3H3,(H,41,52)(H,45,51)(H,54,55)(H2,42,43,56)(H,44,50,57)/b24-18-/t19-,20-,26-,28-,29+,31-,35+/m0/s1
InChIKeyFMKAVCDWVHHMCG-LONUBGAWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coeruleorubidus (ncbitaxon:116188) - PubMed (2498264)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pacidamycin 4 (CHEBI:222099) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Manual XrefsDatabases
74170010ChemSpider