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
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1038
Other databases
GtoPdb PubChem SID 405560287
PubChem CID 10368807
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