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BioLiP

PDB CCD ID: 8LT
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N O7 S
InChI: InChI=1S/C27H37NO7S/c1-18(2)12-13-27(23-11-10-22(36(5,32)33)14-24(23)35-19(3)17-29)25(30)16-28(26(27)31)15-20-6-8-21(34-4)9-7-20/h6-11,14,18-19,25,29-30H,12-13,15-17H2,1-5H3/t19-,25-,27+/m0/s1
InChIKey: QQVYMLIPGZJSRF-YDOVEJIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CCC1(C(CN(C1=O)Cc2ccc(cc2)OC)O)c3ccc(cc3OC(C)CO)S(=O)(=O)C
OpenEye OEToolkits 2.0.7C[C@@H](CO)Oc1cc(ccc1[C@@]2([C@H](CN(C2=O)Cc3ccc(cc3)OC)O)CCC(C)C)S(=O)(=O)C
CACTVS 3.385COc1ccc(CN2C[CH](O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)[S](C)(=O)=O)cc1
CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[S](C)(=O)=O)cc1
Name:(3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
ChEMBL: CHEMBL5208218
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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