BioLiP

PDB

BioLiP

PDB CCD ID:

T8A

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O

InChI:

InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1

InChIKey:

SORYMMAUHZPBJM-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1Cc2ccccc2C(C1)c3ccccc3
OpenEye OEToolkits 2.0.7	CC(=O)N1Cc2ccccc2[C@@H](C1)c3ccccc3
CACTVS 3.385	CC(=O)N1C[C@@H](c2ccccc2)c3ccccc3C1
ACDLabs 12.01	c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
CACTVS 3.385	CC(=O)N1C[CH](c2ccccc2)c3ccccc3C1

Name:

1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one

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).