BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMJ

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br F2 N2 O5

InChI:

InChI=1S/C17H17BrF2N2O5/c18-10-1-2-12-11(7-10)22(14(24)9-27-12)8-13(23)21-16(15(25)26)3-5-17(19,20)6-4-16/h1-2,7H,3-6,8-9H2,(H,21,23)(H,25,26)

InChIKey:

YSUUSESRJZNQHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O
CACTVS 3.385	OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23

Name:

1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid;
1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid

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).