SEQ2FUN

BioLiP

PDB CCD ID: FPD
Number of entries in BioLiP: 10
Chemical formula: C19 H24 N2 O8 S
InChI: InChI=1S/C19H24N2O8S/c1-17(27,10-23)14(24)19-16(26)20-18(28,15(25)21-19)12(5-6-29-19)9-30-13-4-2-3-11(7-13)8-22/h2-4,7-8,12,14,23-24,27-28H,5-6,9-10H2,1H3,(H,20,26)(H,21,25)/t12-,14-,17-,18+,19-/m0/s1
InChIKey: LVFCJUVYCSPOOY-KRJMWWHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@]([C@@H](CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O
CACTVS 3.341C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@@H](CCO2)CSc3cccc(C=O)c3
OpenEye OEToolkits 1.5.0CC(CO)(C(C12C(=O)NC(C(CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O
CACTVS 3.341C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(NC1=O)[CH](CCO2)CSc3cccc(C=O)c3
ACDLabs 10.04O=Cc3cc(SCC1C2(O)NC(=O)C(OCC1)(NC2=O)C(O)C(O)(C)CO)ccc3
Name:5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN
ZINC: ZINC000014979166
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).