BioLiP

PDB

BioLiP

PDB CCD ID:

M38

Number of entries in BioLiP:

Chemical formula:

C20 H15 N O4

InChI:

InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)

InChIKey:

AHIJTWCJGCWHMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O
CACTVS 3.341	OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O
ACDLabs 10.04	O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4

Name:

4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

ChEMBL:

CHEMBL343336

DrugBank:

DB08159

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).