BioLiP

PDB

BioLiP

PDB CCD ID:

XUN

Number of entries in BioLiP:

Chemical formula:

C20 H30 N2 O

InChI:

InChI=1S/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1

InChIKey:

GDDCYANZONIPGV-FNHZYXHNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c3ccccc23
OpenEye OEToolkits 2.0.7	Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3C)O)C
ACDLabs 12.01	CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
CACTVS 3.385	C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3ccccc23
OpenEye OEToolkits 2.0.7	Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3CCCC[C@@H]3C)O)C

Name:

(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol

ZINC:

ZINC000004177784

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).