BioLiP

PDB

BioLiP

PDB CCD ID:

A1AY9

Number of entries in BioLiP:

Chemical formula:

C26 H22 N6 S

InChI:

InChI=1S/C26H22N6S/c1-32-21-11-10-19(15-2-6-17(7-3-15)24(27)28)14-20(21)31-26(32)23-13-12-22(33-23)16-4-8-18(9-5-16)25(29)30/h2-14H,1H3,(H3,27,28)(H3,29,30)

InChIKey:

VXKYAQDFRKKEOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c2ccc(cc2nc1c3sc(cc3)c4ccc(cc4)C(N)=N)c5ccc(cc5)C(N)=N
ACDLabs 12.01	N=C(N)c1ccc(cc1)c1cc2nc(n(C)c2cc1)c1ccc(s1)c1ccc(cc1)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc3c(c2)nc(n3C)c4ccc(s4)c5ccc(cc5)/C(=N\[H])/N)/N
OpenEye OEToolkits 2.0.7	Cn1c2ccc(cc2nc1c3ccc(s3)c4ccc(cc4)C(=N)N)c5ccc(cc5)C(=N)N

Name:

4-{5-[5-(4-carbamimidoylphenyl)-1-methyl-1H-1,3-benzimidazol-2-yl]thiophen-2-yl}benzene-1-carboximidamide

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).