BioLiP

PDB

BioLiP

PDB CCD ID:

BUH

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl F7 N5 O2

InChI:

InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1

InChIKey:

PSBBWFNMHDUTRH-DLBZAZTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(COC(C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F
CACTVS 3.385	C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
CACTVS 3.385	C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
OpenEye OEToolkits 2.0.6	C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F

Name:

~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide

ChEMBL:

CHEMBL3670375

ZINC:

ZINC000167724189

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).