BioLiP

PDB

BioLiP

PDB CCD ID:

D9W

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br N4 O2

InChI:

InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1

InChIKey:

HALWMQVNBCAXRZ-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385	C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.6	CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br
CACTVS 3.385	C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2

Name:

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

ChEMBL:

CHEMBL3653341

ZINC:

ZINC000113657297

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).