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BioLiP

PDB CCD ID: VL9
Number of entries in BioLiP: 1
Chemical formula: C36 H38 Cl2 N3 O7 S
InChI: InChI=1S/C36H38Cl2N3O7S/c1-45-29-10-8-24(16-31(29)46-2)30(17-26-27(37)19-41(44)20-28(26)38)47-35(42)33-11-9-25(49-33)18-39-34(23-6-4-3-5-7-23)36(43)48-32-21-40-14-12-22(32)13-15-40/h3-11,16,19-20,22,30,32,34,39,44H,12-15,17-18,21H2,1-2H3/t30-,32-,34+/m0/s1
InChIKey: IMHXWUGXDHLPGY-LEEDBYTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)[CH](Cc2c(Cl)c[n](O)cc2Cl)OC(=O)c3sc(CN[CH](C(=O)O[CH]4CN5CCC4CC5)c6ccccc6)cc3
CACTVS 3.385COc1ccc(cc1OC)[C@H](Cc2c(Cl)c[n](O)cc2Cl)OC(=O)c3sc(CN[C@@H](C(=O)O[C@H]4CN5CCC4CC5)c6ccccc6)cc3
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)[C@H](CC2=C(C=[N](C=C2Cl)O)Cl)OC(=O)c3ccc(s3)CN[C@H](c4ccccc4)C(=O)O[C@H]5CN6CCC5CC6
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C(CC2=C(C=[N](C=C2Cl)O)Cl)OC(=O)c3ccc(s3)CNC(c4ccccc4)C(=O)OC5CN6CCC5CC6
Name:[(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-4-yl]-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(1~{R})-2-[[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxidanylidene-1-phenyl-ethyl]amino]methyl]thiophene-2-carboxylate
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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