BioLiP

PDB

BioLiP

PDB CCD ID:

884

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5

InChI:

InChI=1S/C22H19N5/c23-21(24)15-5-1-13(2-6-15)17-9-10-18-12-19(27-20(18)11-17)14-3-7-16(8-4-14)22(25)26/h1-12,27H,(H3,23,24)(H3,25,26)

InChIKey:

AXMNWOOVENPWID-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[N@H]=C(N)c4ccc(c1ccc2c(c1)nc(c2)c3ccc(C(=[N@H])N)cc3)cc4
OpenEye OEToolkits 1.7.2	c1cc(ccc1c2ccc3cc([nH]c3c2)c4ccc(cc4)C(=N)N)C(=N)N
OpenEye OEToolkits 1.7.2	[H]/N=C(/c1ccc(cc1)c2ccc3cc([nH]c3c2)c4ccc(cc4)/C(=N\[H])/N)\N
CACTVS 3.370	NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)c4ccc(cc4)C(N)=N

Name:

4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide

ChEMBL:

CHEMBL1789312

ZINC:

ZINC000071294730

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).