BioLiP

PDB

BioLiP

PDB CCD ID:

W1T

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N3 O3

InChI:

InChI=1S/C12H12FN3O3/c13-8-5-6(14)1-2-7(8)11(18)15-9-3-4-10(17)16-12(9)19/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17,19)/t9-/m0/s1

InChIKey:

PDXLABFIWQGDLW-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N)F)C(=O)N[C@H]2CCC(=O)NC2=O
CACTVS 3.385	Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N)F)C(=O)NC2CCC(=O)NC2=O
CACTVS 3.385	Nc1ccc(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O

Name:

4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide

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).