BioLiP

PDB

BioLiP

PDB CCD ID:

J6A

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N2 O3

InChI:

InChI=1S/C22H23F3N2O3/c23-17-11-16(12-18(24)20(17)25)14-6-8-15(9-7-14)21(22(29)27-30)26-19(28)10-13-4-2-1-3-5-13/h6-9,11-13,21,30H,1-5,10H2,(H,26,28)(H,27,29)/t21-/m1/s1

InChIKey:

RSVDOQRQHCVNDT-OAQYLSRUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CCCCC1CC(=O)NC(c2ccc(cc2)c3cc(F)c(F)c(F)c3)C(=O)NO
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CCCCC3
CACTVS 3.385	ONC(=O)[C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CCCCC3
CACTVS 3.385	ONC(=O)[CH](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3

Name:

(2R)-2-[(cyclohexylacetyl)amino]-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).