BioLiP

PDB

BioLiP

PDB CCD ID:

R63

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O4

InChI:

InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3

InChIKey:

GADIKQPUNWAMEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC
OpenEye OEToolkits 2.0.7	CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC)OC
ACDLabs 12.01	O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c1CC

Name:

methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

ChEMBL:

CHEMBL1256850

ZINC:

ZINC000002516023

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).