BioLiP

PDB

BioLiP

PDB CCD ID:

P62

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl N4 O S

InChI:

InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)

InChIKey:

BODROOXVZKSZLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
OpenEye OEToolkits 2.0.7	CN(C)CCNCC1=C(C(=NC(=S)N1)O)Cc2ccc(cc2)Cl

Name:

5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione

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).