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BioLiP

PDB CCD ID: DLC
Number of entries in BioLiP: 1
Chemical formula: C35 H49 N O4
InChI: InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
InChIKey: KMTLDHCLGFVLKS-YMDIQGDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC1CC(C(=O)N1CCc2ccccc2)(C)O)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C
OpenEye OEToolkits 2.0.7C[C@H](C[C@H]1C[C@@](C(=O)N1CCc2ccccc2)(C)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C/C=C/5\C[C@H](C[C@@H](C5=C)O)O)C
CACTVS 3.385C[CH](C[CH]1C[C](C)(O)C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C[CH](O)C5=C
CACTVS 3.385C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O)C[C@H](O)C/5=C
Name:(3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
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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