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BioLiP

PDB CCD ID: S5W
Number of entries in BioLiP: 2
Chemical formula: C41 H51 N O9
InChI: InChI=1S/C41H51NO9/c1-45-34-19-17-27(23-35(34)46-2)16-18-33-29-13-10-14-31(24-29)49-21-22-50-39-36(47-3)25-30(26-37(39)48-4)38(28-11-6-5-7-12-28)40(43)42-20-9-8-15-32(42)41(44)51-33/h10,13-14,17,19,23-26,28,32-33,38H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38-/m0/s1
InChIKey: HANZAPZKUAFCGC-YGCWAPBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCCOc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC
Name:Macrocyclic SAFit analogue 55
ChEMBL: CHEMBL4856457
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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