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BioLiP

PDB CCD ID: QEM
Number of entries in BioLiP: 14
Chemical formula: C22 H29 N O2
InChI: InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
CACTVS 3.370C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
OpenEye OEToolkits 1.7.0CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O
OpenEye OEToolkits 1.7.0C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O
Name:4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
ChEMBL: CHEMBL305195
ZINC: ZINC000000007042
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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