BioLiP

PDB

BioLiP

PDB CCD ID:

JRZ

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	OC(C(NC(C)C)C)COc1ccc(c2c1CCC2)C
CACTVS 3.370	CC(C)N[CH](C)[CH](O)COc1ccc(C)c2CCCc12
OpenEye OEToolkits 1.7.0	Cc1ccc(c2c1CCC2)OCC(C(C)NC(C)C)O
CACTVS 3.370	CC(C)N[C@@H](C)[C@H](O)COc1ccc(C)c2CCCc12
OpenEye OEToolkits 1.7.0	Cc1ccc(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, Lydia 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).