BioLiP

PDB

BioLiP

PDB CCD ID:

ANW

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O4

InChI:

InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

InChIKey:

SGRYPYWGNKJSDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
CACTVS 3.352	CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
ACDLabs 11.02	O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C

Name:

2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

ChEMBL:

CHEMBL1096

DrugBank:

DB01025

ZINC:

ZINC000000000928

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).