dalfopristin   Click here for help

GtoPdb Ligand ID: 10797

Synonyms: RP-54476 | RP54476 | Synercid® (dalfopristin + quinupristin)
Approved drug PDB Ligand
dalfopristin is an approved drug (FDA (1999))
Compound class: Synthetic organic
Comment: Dalfopristin is a semi-synthetic derivative of streptogramin A. It inhibits the early phase of protein synthesis in the bacterial ribosome by binding to the 70S subunit. It is administered intravenously.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 184.8
Molecular weight 690.33
XLogP 1.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)/C)CC
Isomeric SMILES CCN(CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(C2=O)co1)O)/C)CC
InChI InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
InChI Key SUYRLXYYZQTJHF-VMBLUXKRSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel