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CHEBI:208951 - Pacidamycin 4N

ChEBI IDCHEBI:208951
ChEBI NamePacidamycin 4N
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H45N9O11
Net Charge0
Average Mass815.841
Monoisotopic Mass815.32385
SMILESCC(NC(=O)NC(Cc1cnc2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1/CC(O)C(n2ccc(=O)nc2=O)O1)C(C)N(C)C(=O)C1Cc2cccc(O)c2CN1
InChIInChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-
InChIKeyCZFUSRPUOPGWDS-QJOMJCCJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coeruleorubidus (ncbitaxon:116188) - PubMed (11217807)
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 4N (CHEBI:208951) is a dipeptide (CHEBI:46761)
IUPAC Name 
2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Manual XrefsDatabases
8051467ChemSpider