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BioLiP

PDB CCD ID: 2XC
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N O2
InChI: InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
InChIKey: DGYJHACBCFLLBR-VSOYFRJCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O
ACDLabs 12.01O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O
CACTVS 3.385Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3
CACTVS 3.385Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O
Name:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
ZINC: ZINC000098208346
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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