BioLiP

PDB

BioLiP

PDB CCD ID:

X8V

Number of entries in BioLiP:

Chemical formula:

C20 H17 N5 S

InChI:

InChI=1S/C20H17N5S/c21-19(22)12-3-1-11(2-4-12)17-7-8-18(26-17)16-9-13-5-6-14(20(23)24)10-15(13)25-16/h1-10,25H,(H3,21,22)(H3,23,24)

InChIKey:

SLHMDSOFLPLMCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
ACDLabs 12.01	[N@H]=C(c1ccc(cc1)c2sc(cc2)c3nc4c(c3)ccc(/C(N)=N)c4)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N

Name:

2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide

ChEMBL:

CHEMBL4853880

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).