BioLiP

PDB

BioLiP

PDB CCD ID:

TVR

Number of entries in BioLiP:

Chemical formula:

C10 H12 F N3 O

InChI:

InChI=1S/C10H12FN3O/c1-7-5-14(6-9(15)13-7)10-8(11)3-2-4-12-10/h2-4,7H,5-6H2,1H3,(H,13,15)/t7-/m0/s1

InChIKey:

ADIKUTCTGUZIDP-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CN(CC(=O)N1)c2ncccc2F
OpenEye OEToolkits 2.0.7	CC1CN(CC(=O)N1)c2c(cccn2)F
CACTVS 3.385	C[CH]1CN(CC(=O)N1)c2ncccc2F
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CC(=O)N1)c2c(cccn2)F
ACDLabs 12.01	Fc1cccnc1N1CC(=O)NC(C)C1

Name:

(6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one

ZINC:

ZINC000295069728

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).