SEQ2FUN

BioLiP

PDB CCD ID: R8U
Number of entries in BioLiP: 2
Chemical formula: C22 H22 F N5 O7
InChI: InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1
InChIKey: ZSWMIFNWDQEXDT-ZESJGQACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(onc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
OpenEye OEToolkits 3.1.0.0CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O)C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O
OpenEye OEToolkits 3.1.0.0C[C@@H]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)CC6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O
CACTVS 3.385C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6[CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
Name:Zoliflodacin;
(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
ChEMBL: CHEMBL3544978
DrugBank: DB12817
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).