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CHEBI:222088 - Pacidamycin 2

ChEBI IDCHEBI:222088
ChEBI NamePacidamycin 2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H49N9O12
Net Charge0
Average Mass835.872
Monoisotopic Mass835.35007
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](Cc1ccccc1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1
InChIInChI=1S/C39H49N9O12/c1-20(40)32(52)43-27(17-24-11-8-12-25(49)15-24)35(55)47(4)22(3)31(34(54)41-19-26-18-29(50)36(60-26)48-14-13-30(51)45-39(48)59)46-33(53)21(2)42-38(58)44-28(37(56)57)16-23-9-6-5-7-10-23/h5-15,19-22,27-29,31,36,49-50H,16-18,40H2,1-4H3,(H,41,54)(H,43,52)(H,46,53)(H,56,57)(H2,42,44,58)(H,45,51,59)/b26-19-/t20-,21-,22-,27-,28-,29+,31-,36+/m0/s1
InChIKeyKYZRUJUDPCUPII-CHPVFLAQSA-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 2 (CHEBI:222088) 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-phenylpropanoic acid