CHEBI:222080 - Pacidamycin 1

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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 1
ChEBI ID CHEBI:222080
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H50N10O12
Net Charge 0
Average Mass 874.909
Monoisotopic Mass 874.36097
InChI InChI=1S/C41H50N10O12/c1-20(42)34(55)46-29(15-23-8-7-9-25(52)14-23)37(58)50(4)22(3)33(36(57)44-19-26-17-31(53)38(63-26)51-13-12-32(54)48-41(51)62)49-35(56)21(2)45-40(61)47-30(39(59)60)16-24-18-43-28-11-6-5-10-27(24)28/h5-14,18-22,29-31,33,38,43,52-53H,15-17,42H2,1-4H3,(H,44,57)(H,46,55)(H,49,56)(H,59,60)(H2,45,47,61)(H,48,54,62)/b26-19-/t20-,21-,22-,29-,30-,31+,33-,38+/m0/s1
InChIKey PCVKUJRMSUSDPH-DLJJVGNLSA-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)[C@@H](N)C)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 1 (CHEBI:222080) 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-(1H-indol-3-yl)propanoic acid
Manual Xref Database
115284670 ChemSpider
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