BioLiP

PDB

BioLiP

PDB CCD ID:

XPD

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl F N2 O4

InChI:

InChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)

InChIKey:

UUUUFICXTVCJQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3)c(cc4F)Cl
CACTVS 3.385	Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2

Name:

6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one

ChEMBL:

CHEMBL4870749

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).