BioLiP

PDB

BioLiP

PDB CCD ID:

JGN

Number of entries in BioLiP:

Chemical formula:

C18 H26 N2 O2

InChI:

InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1

InChIKey:

MBNDMTBONUNJAQ-GJZGRUSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[nH]2)C
CACTVS 3.385	CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1CN3CCC(CC3CO)OC)cc[nH]2)C
CACTVS 3.385	CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1

Name:

[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol

ChEMBL:

CHEMBL4634827

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).