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BioLiP

PDB CCD ID: R3B
Number of entries in BioLiP: 1
Chemical formula: C42 H53 N O9
InChI: InChI=1S/C42H53NO9/c1-46-35-20-18-28(24-36(35)47-2)17-19-34-30-14-10-15-32(25-30)50-22-11-23-51-40-37(48-3)26-31(27-38(40)49-4)39(29-12-6-5-7-13-29)41(44)43-21-9-8-16-33(43)42(45)52-34/h10,14-15,18,20,24-27,29,33-34,39H,5-9,11-13,16-17,19,21-23H2,1-4H3/t33-,34+,39-/m0/s1
InChIKey: YSZSLPRWNYBWRS-LSFNHRITSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCCCOc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC
Name:(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
ChEMBL: CHEMBL4848201
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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