BioLiP

PDB

BioLiP

PDB CCD ID:

O64

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl F3 N O2

InChI:

InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1

InChIKey:

NPWUKONGKBALPD-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F
CACTVS 3.370	CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
ACDLabs 12.01	FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
CACTVS 3.370	CC[CH](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
OpenEye OEToolkits 1.7.0	CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F

Name:

2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide

ZINC:

ZINC000058639000

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).