CHEBI:208951 - Pacidamycin 4N

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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 4N
ChEBI ID CHEBI:208951
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H45N9O11
Net Charge 0
Average Mass 815.841
Monoisotopic Mass 815.32385
InChI InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-
InChIKey CZFUSRPUOPGWDS-QJOMJCCJSA-N
SMILES O=C1N(C=CC(N1)=O)C2O/C(=C\NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)CC=3C4=C(C=CC=C4)NC3)C)C(N(C(=O)C5NCC=6C(O)=CC=CC6C5)C)C)/CC2O
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 )
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ChEBI Ontology
Outgoing Pacidamycin 4N (CHEBI:208951) is a dipeptide (CHEBI:46761)
IUPAC Name
2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Manual Xref Database
8051467 ChemSpider
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