Ferrimycin A1   

GtoPdb Ligand ID: 10966

Comment: Ferrimycin A is an iron-containing sideromycin antibiotic [1]. It is produced by soil-dwelling Streptomyces galilaeus.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 10
Rotatable bonds 36
Topological polar surface area 378.33
Molecular weight 963.39
XLogP -1.11
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES O=CN(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)c1cc(O)cc(c1)NC1(C)NC(=O)C(C(C1(O)CO)N)C(=N)OC)[O-])[O-])[O-].[Fe+3]
Isomeric SMILES O=CN(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)c1cc(O)cc(c1)NC1(C)NC(=O)C(C(C1(O)CO)N)C(=N)OC)[O-])[O-])[O-].[Fe+3]
InChI InChI=1S/C40H63N10O14.Fe/c1-39(40(60,25-51)35(41)34(36(42)64-2)38(59)47-39)46-28-22-27(23-29(53)24-28)37(58)45-18-8-5-11-21-50(63)33(57)15-13-31(55)44-17-7-4-10-20-49(62)32(56)14-12-30(54)43-16-6-3-9-19-48(61)26-52;/h22-24,26,34-35,42,46,51,53,60H,3-21,25,41H2,1-2H3,(H,43,54)(H,44,55)(H,45,58)(H,47,59);/q-3;+3
InChI Key GYDPFTRJZUGPNF-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
iron(3+);methyl 6-[3-[5-[[4-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-4-oxobutanoyl]-oxidoamino]pentylamino]-4-oxobutanoyl]-oxidoamino]pentylcarbamoyl]-5-hydroxyanilino]-4-amino-5-hydroxy-5-(hydroxymethyl)-6-methyl-2-oxopiperidine-3-carboximidate
Database Links
Specialist databases
AntibioticDB 813
Other databases
CAS Registry No. 15319-50-3 (source: PubChem)
GtoPdb PubChem SID 405560407
PubChem CID 161123
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