BioLiP

PDB

BioLiP

PDB CCD ID:

3L0

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O2

InChI:

InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1

InChIKey:

RGCJJZQGWXZHJQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
CACTVS 3.385	C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
ACDLabs 12.01	O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C
OpenEye OEToolkits 1.7.6	CC1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C
OpenEye OEToolkits 1.7.6	C[C@@H]1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C

Name:

(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one;
(6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)

ChEMBL:

CHEMBL3355117

ZINC:

ZINC000209588199

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).