A2315A   Click here for help

GtoPdb Ligand ID: 10846

Compound class: Synthetic organic
Comment: A2315 (plauracin) is a new member of the virginiamycin family of antibiotics. Physical and chemical data indicate that it is related to ostreogrycin A. The INN record states that plauracin is a complex, isolated from Actinoplanes auranticolor ATCC 31011, allocates CAS registry number 62107-94-2, but does not provide a chemical structure. A proposed chemical structure for one component (A2315A) is presented in [1], which generates the SMILES string used here. This maps to PubChem CID 10368807. The structure of the other component is unclear.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 150.99
Molecular weight 503.26
XLogP 2.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NC/C=C/C(=C/C(O)CC(O)Cc2nc(C(=O)NC(C(=O)OC(C(/C=C/1)C)C(C)C)C)co2)/C
Isomeric SMILES O=C1NC/C=C/C(=C/C(O)CC(O)Cc2nc(C(=O)NC(C(=O)OC(C(/C=C/1)C)C(C)C)C)co2)/C
InChI InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6+,9-8+,16-11+
InChI Key SAQNYTQFLPVTNJ-JYXGQRMOSA-N
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Molecular structure representations generated using Open Babel