BioLiP

PDB

BioLiP

PDB CCD ID:

WQO

Number of entries in BioLiP:

Chemical formula:

C17 H15 N O5

InChI:

InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1

InChIKey:

DWGIEIVAFVJIQU-ZFWWWQNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3O)N)C(=O)O
CACTVS 3.385	Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O
ACDLabs 12.01	Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O
CACTVS 3.385	Nc1ccc(c(O)c1)C(=O)O[CH]2[CH](Cc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O

Name:

(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-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).