BioLiP

PDB

BioLiP

PDB CCD ID:

A1EG9

Number of entries in BioLiP:

Chemical formula:

C13 H19 N2 O

InChI:

InChI=1S/C13H19N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14,16H,6-7H2,1-3H3

InChIKey:

LTBMTFANUCBSEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N](C)(C)CCc1c[nH]c2c1cc(cc2)O
CACTVS 3.385	C[N](C)(C)CCc1c[nH]c2ccc(O)cc12

Name:

Cinobufotenine;
N,N,N-Trimethylserotonin

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).