BioLiP

PDB

BioLiP

PDB CCD ID:

W0Z

Number of entries in BioLiP:

Chemical formula:

C13 H13 F2 N3 O4

InChI:

InChI=1S/C13H13F2N3O4/c1-22-11-9(15)5(4-6(14)10(11)16)12(20)17-7-2-3-8(19)18-13(7)21/h4,7H,2-3,16H2,1H3,(H,17,20)(H,18,19,21)/t7-/m0/s1

InChIKey:

AJJIOMGESOLWQL-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F
OpenEye OEToolkits 2.0.7	COc1c(c(cc(c1F)C(=O)N[C@H]2CCC(=O)NC2=O)F)N
OpenEye OEToolkits 2.0.7	COc1c(c(cc(c1F)C(=O)NC2CCC(=O)NC2=O)F)N
CACTVS 3.385	COc1c(N)c(F)cc(C(=O)N[CH]2CCC(=O)NC2=O)c1F

Name:

4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-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).