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CHEBI:222120 - Pacidamycin 7

ChEBI IDCHEBI:222120
ChEBI NamePacidamycin 7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H47N9O12
Net Charge0
Average Mass821.845
Monoisotopic Mass821.33442
SMILESC[C@H](NC(=O)N[C@@H](Cc1ccccc1)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](Cc1cccc(O)c1)NC(=O)CN
InChIInChI=1S/C38H47N9O12/c1-20(41-37(57)43-27(36(55)56)15-22-8-5-4-6-9-22)32(52)45-31(33(53)40-19-25-17-28(49)35(59-25)47-13-12-29(50)44-38(47)58)21(2)46(3)34(54)26(42-30(51)18-39)16-23-10-7-11-24(48)14-23/h4-14,19-21,26-28,31,35,48-49H,15-18,39H2,1-3H3,(H,40,53)(H,42,51)(H,45,52)(H,55,56)(H2,41,43,57)(H,44,50,58)/b25-19-/t20-,21-,26-,27-,28+,31-,35+/m0/s1
InChIKeyCGWBWZILRDSQJL-WHNYZTKOSA-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 7 (CHEBI:222120) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[(2-aminoacetyl)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