BioLiP

PDB

BioLiP

PDB CCD ID:

H5I

Number of entries in BioLiP:

Chemical formula:

C17 H18 F3 N7 O3

InChI:

InChI=1S/C17H18F3N7O3/c1-9-8-30-16(28)27(9)12-6-11(23-15(24-12)26-2-4-29-5-3-26)10-7-22-14(21)25-13(10)17(18,19)20/h6-7,9H,2-5,8H2,1H3,(H2,21,22,25)/t9-/m0/s1

InChIKey:

FBOZVYXXWXOUOV-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N
CACTVS 3.385	C[CH]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
OpenEye OEToolkits 2.0.7	CC1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N

Name:

(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

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).