BioLiP

PDB

BioLiP

PDB CCD ID:

Y5U

Number of entries in BioLiP:

Chemical formula:

C20 H16 N8 Se

InChI:

InChI=1S/C20H16N8Se/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)

InChIKey:

NXECULIQZLOKFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[NH]c2cc(ccc2n1)C(=N)N
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=N)N)[nH]c(n2)c3ccc([se]3)c4[nH]c5cc(ccc5n4)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/c1cc2[nH]c(nc2cc1)c3[se]c(cc3)c4nc5c([nH]4)cc(cc5)/C(=N\[H])/N
CACTVS 3.385	NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4[nH]c5cc(ccc5n4)C(N)=N

Name:

(2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-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).