BioLiP

PDB

BioLiP

PDB CCD ID:

O96

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl F3 N3 O4

InChI:

InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1

InChIKey:

VMSZYKRQEOLBRN-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2Cl)C(F)(F)F)CC
OpenEye OEToolkits 1.7.0	CC[C@@H](C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
OpenEye OEToolkits 1.7.0	CCC(C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
CACTVS 3.370	CC[CH](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
CACTVS 3.370	CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O

Name:

N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

ZINC:

ZINC000058638820

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).