BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1W

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 N2 O3

InChI:

InChI=1S/C21H23F3N2O3/c22-21(23,24)15-3-1-14(2-4-15)20(5-6-20)18(28)25-10-16-11-26(17(27)12-29-16)19-7-13(8-19)9-19/h1-4,13,16H,5-12H2,(H,25,28)/t13-,16-,19-/m1/s1

InChIKey:

MGXLQVNOTOHKMK-VVFCZOMOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C(=O)CO3)C45CC(C4)C5
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
ACDLabs 12.01	O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2(CC2)C(=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5

Name:

N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

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).