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BioLiP Library

PDB CCD ID: HXS
Number of entries in BioLiP: 2
Chemical formula: C18 H22 O2
InChI: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O
ACDLabs 10.04Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
OpenEye OEToolkits 1.5.0CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O
CACTVS 3.341CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.341CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2
Name:4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
ChEMBL: CHEMBL9225
DrugBank: DB07931
ZINC: ZINC000000056547
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)(download the PDF file).
  • 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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