CID3037710
AlkaPlorer ID: AK031535
Synonym: '2-(2S)-1-2-Amino-3-(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylaminobutanoyl-(E)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidenemethylamino-4-methylsulfanyl-1-oxobutan-2-ylcarbamoylamino-3-(3-hydroxyphenyl)propanoic acid'
IUPAC Name: 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Structure
SMILES: CSCC[C@H](N=C(O)NC(CC1=CC=CC(O)=C1)C(=O)O)C(=O)N(/C=C1\CC(O)C(N2C=CC(O)=NC2=O)O1)C(=O)C(N)C(C)N(C)C(=O)C1CC2=CC(O)=CC=C2C(C)N1
InChI: InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)34(53)46(3)21(2)33(41)36(55)48(19-26-18-31(51)37(60-26)47-12-10-32(52)45-40(47)59)35(54)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18,41H2,1-4H3,(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19+/t20?,21?,28-,29?,30?,31?,33?,37?/m0/s1
InChIKey: DWXXLGVCFHPQON-UNXMRGBDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces filamentosus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 866.9509999999999
TPSA？: 302.7
MolLogP？: 0.6074000000000054
Number of H-Donors: 9
Number of H-Acceptors: 16
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|