BioLiP

PDB

BioLiP

PDB CCD ID:

A87

Number of entries in BioLiP:

Chemical formula:

C23 H36 N2 O

InChI:

InChI=1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3

InChIKey:

KRICXPIAKQTZMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23
OpenEye OEToolkits 2.0.7	CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC3CCCCCC3

Name:

3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol

ChEMBL:

CHEMBL5189102

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).