CHEBI:222113 - Pacidamycin 6

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pacidamycin 6
ChEBI ID CHEBI:222113
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H48N10O12
Net Charge 0
Average Mass 860.882
Monoisotopic Mass 860.34532
InChI InChI=1S/C40H48N10O12/c1-20(44-39(60)46-29(38(58)59)15-23-18-42-27-10-5-4-9-26(23)27)34(55)48-33(35(56)43-19-25-16-30(52)37(62-25)50-12-11-31(53)47-40(50)61)21(2)49(3)36(57)28(45-32(54)17-41)14-22-7-6-8-24(51)13-22/h4-13,18-21,28-30,33,37,42,51-52H,14-17,41H2,1-3H3,(H,43,56)(H,45,54)(H,48,55)(H,58,59)(H2,44,46,60)(H,47,53,61)/b25-19-/t20-,21-,28-,29-,30+,33-,37+/m0/s1
InChIKey SCRSEAIGJNBLQH-PAQIWTBGSA-N
SMILES O=C1N(C=CC(N1)=O)[C@@H]2O/C(=C\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)CC=3C4=C(C=CC=C4)NC3)C)[C@@H](N(C(=O)[C@@H](NC(=O)CN)CC5=CC(O)=CC=C5)C)C)/C[C@H]2O
Metabolite of Species Details
Streptomyces coeruleorubidus (NCBI:txid116188) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pacidamycin 6 (CHEBI:222113) 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-(1H-indol-3-yl)propanoic acid