CHEBI:222094 - Pacidamycin 3

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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 3
ChEBI ID CHEBI:222094
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H49N9O13
Net Charge 0
Average Mass 851.871
Monoisotopic Mass 851.34498
InChI InChI=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
InChIKey NMVHSWKLTKXTCN-UEXGXZKGSA-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)CC3=CC(O)=CC=C3)C)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N)C)CC4=CC(O)=CC=C4)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 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