BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3E

Number of entries in BioLiP:

Chemical formula:

C11 H14 Cl N5

InChI:

InChI=1S/C11H14ClN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)/t9-/m0/s1

InChIKey:

WUZZGEOZQYQDRK-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1N=C(N=C(N1c2ccc(cc2)Cl)N)N
OpenEye OEToolkits 2.0.7	CC[C@H]1N=C(N=C(N1c2ccc(cc2)Cl)N)N
ACDLabs 14.52	Clc1ccc(cc1)N1C(N)=NC(N)=NC1CC
CACTVS 3.385	CC[C@H]1N=C(N)N=C(N)N1c2ccc(Cl)cc2
CACTVS 3.385	CC[CH]1N=C(N)N=C(N)N1c2ccc(Cl)cc2

Name:

(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-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).