BioLiP

PDB

BioLiP

PDB CCD ID:

ALR

Number of entries in BioLiP:

Chemical formula:

C14 H9 N O4

InChI:

InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

InChIKey:

GCUCIFQCGJIRNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
OpenEye OEToolkits 1.5.0	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O
ACDLabs 10.04	O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O

Name:

ALRESTATIN

ChEMBL:

CHEMBL63055

DrugBank:

DB02020

ZINC:

ZINC000003871501

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).