BioLiP

PDB

BioLiP

PDB CCD ID:

C7N

Number of entries in BioLiP:

Chemical formula:

C21 H21 N O

InChI:

InChI=1S/C21H21NO/c1-22-12-10-16(11-13-22)21-19-5-3-2-4-15(19)6-7-17-14-18(23)8-9-20(17)21/h2-9,14,23H,10-13H2,1H3

InChIKey:

SJMZFTTXPYYBAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24
OpenEye OEToolkits 2.0.6	CN1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1

Name:

2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

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).