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BioLiP

PDB CCD ID: 068
Number of entries in BioLiP: 2
Chemical formula: C19 H20 O4
InChI: InChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKey: QSVVRYPBRVSBDL-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)cc2
CACTVS 3.352CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O)=O)cc2
OpenEye OEToolkits 1.6.1CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O
OpenEye OEToolkits 1.6.1CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O
ACDLabs 10.04O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
Name:(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
ZINC: ZINC000045318541
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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