BioLiP

PDB

BioLiP

PDB CCD ID:

VIL

Number of entries in BioLiP:

Chemical formula:

C11 H16 Cl N5

InChI:

InChI=1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,10H,14H2,1-2H3,(H3,13,15,16)/t10-/m1/s1

InChIKey:

NDMGACCSLHFEAQ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N
CACTVS 3.385	CC1(C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N
OpenEye OEToolkits 2.0.7	CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C

Name:

5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine

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).