BioLiP

PDB

BioLiP

PDB CCD ID:

A1CL5

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O2

InChI:

InChI=1S/C14H14N2O2/c17-14(18)11-3-1-2-10(11)9-4-5-12-13(8-9)16-7-6-15-12/h4-8,10-11H,1-3H2,(H,17,18)/t10-,11+/m0/s1

InChIKey:

WTODIMGYQGUNGR-WDEREUQCSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)C1CCCC1c1cc2nccnc2cc1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)nccn2
CACTVS 3.385	OC(=O)[C@@H]1CCC[C@H]1c2ccc3nccnc3c2
CACTVS 3.385	OC(=O)[CH]1CCC[CH]1c2ccc3nccnc3c2
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C3CCCC3C(=O)O)nccn2

Name:

(1R,2R)-2-(quinoxalin-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).