BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJS

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O3

InChI:

InChI=1S/C11H12N2O3/c1-13-8(6-9(14)16-2)7-4-3-5-12-10(7)11(13)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1

InChIKey:

SZYJEZKAKFJCOC-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C[CH]1N(C)C(=O)c2ncccc12
OpenEye OEToolkits 2.0.7	CN1[C@@H](c2cccnc2C1=O)CC(=O)OC
CACTVS 3.385	COC(=O)C[C@H]1N(C)C(=O)c2ncccc12
OpenEye OEToolkits 2.0.7	CN1C(c2cccnc2C1=O)CC(=O)OC

Name:

methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate

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).