EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222080 - Pacidamycin 1

ChEBI IDCHEBI:222080
ChEBI NamePacidamycin 1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H50N10O12
Net Charge0
Average Mass874.909
Monoisotopic Mass874.36097
SMILESC[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1
InChIInChI=1S/C41H50N10O12/c1-20(42)34(55)46-29(15-23-8-7-9-25(52)14-23)37(58)50(4)22(3)33(36(57)44-19-26-17-31(53)38(63-26)51-13-12-32(54)48-41(51)62)49-35(56)21(2)45-40(61)47-30(39(59)60)16-24-18-43-28-11-6-5-10-27(24)28/h5-14,18-22,29-31,33,38,43,52-53H,15-17,42H2,1-4H3,(H,44,57)(H,46,55)(H,49,56)(H,59,60)(H2,45,47,61)(H,48,54,62)/b26-19-/t20-,21-,22-,29-,30-,31+,33-,38+/m0/s1
InChIKeyPCVKUJRMSUSDPH-DLJJVGNLSA-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 1 (CHEBI:222080) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]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
115284670ChemSpider