BioLiP

PDB

BioLiP

PDB CCD ID:

PZW

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O2

InChI:

InChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m1/s1

InChIKey:

YWULJUISHNTGOC-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc23
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1NC3CNC3)N4C(C(=O)NN=C4CO2)C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1NC3CNC3)N4[C@@H](C(=O)NN=C4CO2)C
CACTVS 3.385	C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc23
ACDLabs 12.01	O=C4NN=C1N(c3c(OC1)cc(c(NC2CNC2)c3)C)C4C

Name:

(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

ChEMBL:

CHEMBL3356470

ZINC:

ZINC000098209327

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).