BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLS

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O2

InChI:

InChI=1S/C15H15NO2/c17-15(18)14-3-1-2-13(14)11-4-5-12-9-16-7-6-10(12)8-11/h4-9,13-14H,1-3H2,(H,17,18)/t13-,14-/m1/s1

InChIKey:

XQTQKFJDRRKDSY-ZIAGYGMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2cnccc2cc1C3CCCC3C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCC[CH]1c2ccc3cnccc3c2
OpenEye OEToolkits 3.1.0.0	c1cc2cnccc2cc1[C@H]3CCC[C@H]3C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CCC[C@@H]1c2ccc3cnccc3c2
ACDLabs 14.52	O=C(O)C1CCCC1c1ccc2cnccc2c1

Name:

(1R,2S)-2-(isoquinolin-6-yl)cyclopentane-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).