BioLiP

PDB

BioLiP

PDB CCD ID:

A1BE4

Number of entries in BioLiP:

Chemical formula:

C13 H10 N2 O2

InChI:

InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)

InChIKey:

MFEZJNMQTQMDRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2
ACDLabs 14.52	O=C(O)c1cc2c3ccccc3[NH]c2c(C)n1
CACTVS 3.385	Cc1nc(cc2c1[nH]c3ccccc23)C(O)=O

Name:

1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

ChEMBL:

CHEMBL504850

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).