SEQ2FUN

BioLiP

PDB CCD ID: 71E
Number of entries in BioLiP: 2
Chemical formula: C34 H36 F N5 O7
InChI: InChI=1S/C34H36FN5O7/c1-15(2)25(42)29(44)37-22-11-16-6-9-23-20(10-16)34(19-12-17(35)7-8-21(19)38-32(34)46-23)27-24(30-36-18(13-41)14-45-30)39-31(47-27)26(33(3,4)5)40-28(22)43/h6-10,12,14-15,22,25-26,32,38,41-42H,11,13H2,1-5H3,(H,37,44)(H,40,43)/t22-,25+,26+,32+,34-/m0/s1
InChIKey: ASKSNRMVOUTNLC-SEOXBTAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)[C@H](C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]4(c5cc(ccc5N[C@@H]4O3)F)c6c(nc(o6)[C@@H](NC1=O)C(C)(C)C)c7nc(co7)CO)O
CACTVS 3.385CC(C)[C@@H](O)C(=O)N[C@H]1Cc2ccc3O[C@H]4Nc5ccc(F)cc5[C@@]4(c6oc(nc6c7occ(CO)n7)[C@@H](NC1=O)C(C)(C)C)c3c2
CACTVS 3.385CC(C)[CH](O)C(=O)N[CH]1Cc2ccc3O[CH]4Nc5ccc(F)cc5[C]4(c6oc(nc6c7occ(CO)n7)[CH](NC1=O)C(C)(C)C)c3c2
OpenEye OEToolkits 2.0.5CC(C)C(C(=O)NC1Cc2ccc3c(c2)C4(c5cc(ccc5NC4O3)F)c6c(nc(o6)C(NC1=O)C(C)(C)C)c7nc(co7)CO)O
Name:DZ 2384;
optimized synthetic derivative of diazonamide AB-5
ZINC: ZINC000212084856
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).