BioLiP

PDB

BioLiP

PDB CCD ID:

YF3

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 S

InChI:

InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)

InChIKey:

BGGAKPFEDJLRDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(N)c(cnc1C)CNC(C)CS
OpenEye OEToolkits 1.5.0	Cc1ncc(c(n1)N)CNC(C)CS
CACTVS 3.341	C[C@@H](CS)NCc1cnc(C)nc1N
CACTVS 3.341	C[CH](CS)NCc1cnc(C)nc1N

Name:

2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL

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).