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BioLiP

PDB CCD ID: JTZ
Number of entries in BioLiP: 5
Chemical formula: C15 H23 N O2
InChI: InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1
InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1C\C=C)CC(O)CNC(C)C
OpenEye OEToolkits 1.7.0CC(C)NCC(COc1ccccc1CC=C)O
OpenEye OEToolkits 1.7.0CC(C)NC[C@@H](COc1ccccc1CC=C)O
CACTVS 3.370CC(C)NC[C@H](O)COc1ccccc1CC=C
CACTVS 3.370CC(C)NC[CH](O)COc1ccccc1CC=C
Name:(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol
ChEMBL: CHEMBL1160734
ZINC: ZINC000000086599
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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