BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECB

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2

InChI:

InChI=1S/C15H18N2/c1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13/h4-7,17H,8-9H2,1-3H3

InChIKey:

DVKOBRNFRYPBPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)C1=NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	CC(C)(C)C1=NCCc2c1[nH]c3c2cccc3

Name:

1-~{tert}-butyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indole

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).