BioLiP

PDB

BioLiP

PDB CCD ID:

A1CUL

Number of entries in BioLiP:

Chemical formula:

C11 H7 Cl N4 O2

InChI:

InChI=1S/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H/t10-/m0/s1

InChIKey:

FUUXOEKDNNWZTR-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1ccc(nc1)N1C(=O)c2nccnc2C1O
OpenEye OEToolkits 3.1.0.0	c1cc(ncc1Cl)N2C(c3c(nccn3)C2=O)O
CACTVS 3.385	O[CH]1N(c2ccc(Cl)cn2)C(=O)c3nccnc13
CACTVS 3.385	O[C@@H]1N(c2ccc(Cl)cn2)C(=O)c3nccnc13
OpenEye OEToolkits 3.1.0.0	c1cc(ncc1Cl)N2[C@H](c3c(nccn3)C2=O)O

Name:

(7S)-6-(5-chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one

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).