BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCG

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O3

InChI:

InChI=1S/C16H15N3O3/c1-11-9-17-15-13(11)8-12(10-18-15)16(21)22-7-6-19-5-3-2-4-14(19)20/h2-5,8-10H,6-7H2,1H3,(H,17,18)

InChIKey:

ZRILZYBLLVDYLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O
OpenEye OEToolkits 3.1.0.0	Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O
CACTVS 3.385	Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O

Name:

2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

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).