BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLR

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O2

InChI:

InChI=1S/C13H14N2O2/c16-13(17)10-5-1-3-8(10)9-4-2-6-12-11(9)7-14-15-12/h2,4,6-8,10H,1,3,5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

InChIKey:

AMQYBXLXVKKGJJ-PSASIEDQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1CCC[C@@H]1c2cccc3[nH]ncc23
OpenEye OEToolkits 3.1.0.0	c1cc(c2cn[nH]c2c1)C3CCCC3C(=O)O
OpenEye OEToolkits 3.1.0.0	c1cc(c2cn[nH]c2c1)[C@H]3CCC[C@H]3C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCC[CH]1c2cccc3[nH]ncc23
ACDLabs 14.52	O=C(O)C1CCCC1c1cccc2[NH]ncc12

Name:

(1R,2S)-2-(1H-indazol-4-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).