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BioLiP

PDB CCD ID: JRZ
Number of entries in BioLiP: 2
Chemical formula: C17 H27 N O2
InChI: InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1
InChIKey: VFIDUCMKNJIJTO-XJKSGUPXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C(NC(C)C)C)COc1ccc(c2c1CCC2)C
CACTVS 3.370CC(C)N[CH](C)[CH](O)COc1ccc(C)c2CCCc12
OpenEye OEToolkits 1.7.0Cc1ccc(c2c1CCC2)OCC(C(C)NC(C)C)O
CACTVS 3.370CC(C)N[C@@H](C)[C@H](O)COc1ccc(C)c2CCCc12
OpenEye OEToolkits 1.7.0Cc1ccc(c2c1CCC2)OC[C@H]([C@H](C)NC(C)C)O
Name:(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
ChEMBL: CHEMBL1233766
ZINC: ZINC000003872881
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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