BioLiP

PDB

BioLiP

PDB CCD ID:

L5S

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 S

InChI:

InChI=1S/C15H12N4S/c1-10-17-18-13-9-16-14(11-5-3-2-4-6-11)12-7-8-20-15(12)19(10)13/h2-8H,9H2,1H3

InChIKey:

SIRFTOWPWPCSOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1nnc2n1-c3c(ccs3)C(=NC2)c4ccccc4
CACTVS 3.385	Cc1nnc2CN=C(c3ccccc3)c4ccsc4n12
ACDLabs 12.01	N2=C(c3ccsc3n1c(nnc1C)C2)c4ccccc4

Name:

13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene

ZINC:

ZINC000000006991

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).