BioLiP

PDB

BioLiP

PDB CCD ID:

M1J

Number of entries in BioLiP:

Chemical formula:

C18 H23 F2 N7 O2

InChI:

InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1

InChIKey:

SYKBZXMKAPICSO-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
OpenEye OEToolkits 2.0.7	C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
ACDLabs 12.01	c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
OpenEye OEToolkits 2.0.7	CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
CACTVS 3.385	C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4

Name:

4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine

ChEMBL:

CHEMBL4453693

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).