BioLiP

PDB

BioLiP

PDB CCD ID:

A1AT7

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O2

InChI:

InChI=1S/C11H11NO2/c1-7-2-3-9-8(6-7)4-5-12-10(9)11(13)14/h2-6,10,12H,1H3,(H,13,14)/t10-/m0/s1

InChIKey:

FCHBSZDESRMLKI-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)C=CNC2C(=O)O
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)C=CN[C@@H]2C(=O)O
CACTVS 3.385	Cc1ccc2[C@H](NC=Cc2c1)C(O)=O
ACDLabs 12.01	O=C(O)C1NC=Cc2cc(C)ccc21
CACTVS 3.385	Cc1ccc2[CH](NC=Cc2c1)C(O)=O

Name:

(1S)-6-methyl-1,2-dihydroisoquinoline-1-carboxylic acid

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).