BioLiP

PDB

BioLiP

PDB CCD ID:

X0I

Number of entries in BioLiP:

Chemical formula:

C20 H20 F3 N3 O3

InChI:

InChI=1S/C20H20F3N3O3/c21-15-9-13(10-16(22)17(15)23)11-5-7-12(8-6-11)18(19(27)26-29)25-20(28)24-14-3-1-2-4-14/h5-10,14,18,29H,1-4H2,(H,26,27)(H2,24,25,28)/t18-/m1/s1

InChIKey:

XINQPEYJNGXEFY-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)NC3CCCC3
ACDLabs 12.01	O=C(NC(c1ccc(cc1)c1cc(F)c(F)c(F)c1)C(=O)NO)NC1CCCC1
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)NC3CCCC3
CACTVS 3.385	ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
CACTVS 3.385	ONC(=O)[CH](NC(=O)NC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3

Name:

(2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

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).