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BioLiP

PDB CCD ID: RWR
Number of entries in BioLiP: 7
Chemical formula: C25 H30 O4
InChI: InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKey: UDFCYQOJPMKLMT-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
Name:(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
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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