BioLiP

PDB

BioLiP

PDB CCD ID:

FYB

Number of entries in BioLiP:

Chemical formula:

C17 H16 F3 N O4

InChI:

InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23)

InChIKey:

PJBRCGHQNUWERQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
ACDLabs 12.01	C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)cc3C(C=2)=O)=O)O)F
OpenEye OEToolkits 1.7.6	c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCC(CC3)(F)F)O

Name:

~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide

ChEMBL:

CHEMBL3989220

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).