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BioLiP

PDB CCD ID: S8N
Number of entries in BioLiP: 2
Chemical formula: C38 H51 N3 O8
InChI: InChI=1S/C38H51N3O8/c1-38(2)37(45)39-34(26-12-7-6-8-13-26)35(43)41-21-10-9-16-29(41)36(44)49-30(19-17-25-18-20-31(46-4)32(22-25)47-5)27-14-11-15-28(23-27)48-24-33(42)40(38)3/h11,14-15,18,20,22-23,26,29-30,34H,6-10,12-13,16-17,19,21,24H2,1-5H3,(H,39,45)/t29-,30+,34+/m0/s1
InChIKey: NZPKRKKGZFFBRG-YIQDYSAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC5)C
OpenEye OEToolkits 2.0.7CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC5)C
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC
Name:(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
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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