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BioLiP

PDB CCD ID: 38F
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N O2
InChI: InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1
InChIKey: ZDNVKJORSKCXID-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(OC[CH](O)CNC2Cc3ccccc3C2)cc1C
CACTVS 3.385Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)OCC(CNC2Cc3ccccc3C2)O
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)OC[C@H](CNC2Cc3ccccc3C2)O
ACDLabs 12.01O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3
Name:(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
ZINC: ZINC000000119204
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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