Apo-heterobactin S2
AlkaPlorer ID: AK072522
Synonym: None
IUPAC Name: N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide
Structure
SMILES: CS(=O)(=O)C1=CC=C(C(O)=N[C@H](CCCNC(=N)N=C(O)C2=CC=CC(O)=C2O)C(O)=NCC(O)=N[C@H]2CCCN(O)C2=O)C(O)=C1O
InChI: InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1
InChIKey: PWKIBNJRODWPRK-SJORKVTESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhodococcus erythropolis | Rhodococcus | Nocardiaceae | Mycobacteriales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 693.692
TPSA？: 321.84000000000003
MolLogP？: 1.1882700000000002
Number of H-Donors: 11
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|