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CHEBI:222094 - Pacidamycin 3

ChEBI IDCHEBI:222094
ChEBI NamePacidamycin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H49N9O13
Net Charge0
Average Mass851.871
Monoisotopic Mass851.34498
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](Cc1cccc(O)c1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1
InChIInChI=1S/C39H49N9O13/c1-19(40)32(53)43-27(15-22-7-5-9-24(49)13-22)35(56)47(4)21(3)31(34(55)41-18-26-17-29(51)36(61-26)48-12-11-30(52)45-39(48)60)46-33(54)20(2)42-38(59)44-28(37(57)58)16-23-8-6-10-25(50)14-23/h5-14,18-21,27-29,31,36,49-51H,15-17,40H2,1-4H3,(H,41,55)(H,43,53)(H,46,54)(H,57,58)(H2,42,44,59)(H,45,52,60)/b26-18-/t19-,20-,21-,27-,28-,29+,31-,36+/m0/s1
InChIKeyNMVHSWKLTKXTCN-UEXGXZKGSA-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 3 (CHEBI:222094) 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-(3-hydroxyphenyl)propanoic acid