BioLiP

PDB

BioLiP

PDB CCD ID:

A1AA2

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl F5 N3 O4

InChI:

InChI=1S/C21H21ClF5N3O4/c1-3-30(7-8-31)20(33)28-16-10-17(34-11(2)21(25,26)27)12(9-15(16)24)19(32)29-18-13(22)5-4-6-14(18)23/h4-6,9-11,31H,3,7-8H2,1-2H3,(H,28,33)(H,29,32)/t11-/m0/s1

InChIKey:

LBIUCQQLEKERKJ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)OC(C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F)(F)F
CACTVS 3.385	CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl
ACDLabs 12.01	Clc1cccc(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1OC(C)C(F)(F)F
CACTVS 3.385	CCN(CCO)C(=O)Nc1cc(O[CH](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl

Name:

N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide

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).