SEQ2FUN

BioLiP

PDB CCD ID: A1JBS
Number of entries in BioLiP: 1
Chemical formula: C24 H35 F3 N O17 P
InChI: InChI=1S/C24H35F3NO17P/c25-24(26,27)23(37)28-10-3-1-9(2-4-10)5-6-41-21-16(36)19(15(35)17(42-21)11(31)7-29)44-22-14(34)13(33)20(45-46(38,39)40)18(43-22)12(32)8-30/h1-4,11-22,29-36H,5-8H2,(H,28,37)(H2,38,39,40)/t11-,12-,13+,14-,15+,16-,17+,18+,19-,20-,21-,22+/m0/s1
InChIKey: TWBTYLITQJEZMJ-CYMRCLIHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O)O)O)NC(=O)C(F)(F)F
CACTVS 3.385OC[C@H](O)[C@H]1O[C@H](OCCc2ccc(NC(=O)C(F)(F)F)cc2)[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H]3O)[C@@H]1O
CACTVS 3.385OC[CH](O)[CH]1O[CH](OCCc2ccc(NC(=O)C(F)(F)F)cc2)[CH](O)[CH](O[CH]3O[CH]([CH](O)CO)[CH](O[P](O)(O)=O)[CH](O)[CH]3O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1CCOC2C(C(C(C(O2)C(CO)O)O)OC3C(C(C(C(O3)C(CO)O)OP(=O)(O)O)O)O)O)NC(=O)C(F)(F)F
Name:[(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,5-bis(oxidanyl)-6-[2-[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]ethoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate;
Meropenem, bound form
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).