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BioLiP

PDB CCD ID: A1L1V
Number of entries in BioLiP: 1
Chemical formula: C22 H32 O3
InChI: InChI=1S/C22H32O3/c1-14-8-11-22(12-9-14)13-10-16-7-6-15(2)17(18(16)22)19(20(23)24)25-21(3,4)5/h6-7,14,19H,8-13H2,1-5H3,(H,23,24)/t14-,19?,22-
InChIKey: YQKPBBPKXKYAIA-XYFPIFFSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(CC1)CCc3ccc(C)c([CH](OC(C)(C)C)C(O)=O)c23
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C
CACTVS 3.385C[C@@H]1CC[C@@]2(CC1)CCc3ccc(C)c([C@H](OC(C)(C)C)C(O)=O)c23
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C
Name:(2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-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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