BioLiP

PDB

BioLiP

PDB CCD ID:

SL8

Number of entries in BioLiP:

Chemical formula:

C19 H18 Br F3 N4 O2

InChI:

InChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1

InChIKey:

YGNDEESWZOXXLA-ZWKOTPCHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(COC(C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)Br
OpenEye OEToolkits 2.0.7	C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385	C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2
CACTVS 3.385	C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2

Name:

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

ChEMBL:

CHEMBL3653399

ZINC:

ZINC000113655991

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).