BioLiP

PDB

BioLiP

PDB CCD ID:

XNL

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O

InChI:

InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1

InChIKey:

MMCCSFCZNUXGJD-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4
CACTVS 3.385	O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)c3ccncc3n2CC(C4CCCCC4)O
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)c3ccncc3n2C[C@@H](C4CCCCC4)O

Name:

(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

ZINC:

ZINC000096319855

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).