BioLiP

PDB

BioLiP

PDB CCD ID:

E9X

Number of entries in BioLiP:

Chemical formula:

C21 H27 Cl N6 O

InChI:

InChI=1S/C21H27ClN6O/c1-21(2)26-19(23)25-20(24)28(21)29-14-6-13-27(15-16-7-4-3-5-8-16)18-11-9-17(22)10-12-18/h3-5,7-12H,6,13-15H2,1-2H3,(H4,23,24,25,26)

InChIKey:

XYRZUDPANKUJKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	CC1(N=C(N=C(N1OCCCN(Cc2ccccc2)c3ccc(cc3)Cl)N)N)C

Name:

1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

ChEMBL:

CHEMBL4803508

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).