BioLiP

PDB

BioLiP

PDB CCD ID:

C6I

Number of entries in BioLiP:

Chemical formula:

C13 H16 F N3 O

InChI:

InChI=1S/C13H16FN3O/c14-12-11-8(6-10(15)16-12)7-17(13(11)18)9-4-2-1-3-5-9/h6,9H,1-5,7H2,(H2,15,16)

InChIKey:

SMGICYCLIWZBPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1
OpenEye OEToolkits 2.0.7	c1c2c(c(nc1N)F)C(=O)N(C2)C3CCCCC3

Name:

6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-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).