BioLiP

PDB

BioLiP

PDB CCD ID:

CBB

Number of entries in BioLiP:

Chemical formula:

C25 H23 N5 O2

InChI:

InChI=1S/C25H23N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)

InChIKey:

ZJZBBFMRHRUCQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cccc(c1)Cn2c3ccccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O)OCc4cccc(c4)C(=N)N

Name:

1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER;
(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate

ChEMBL:

CHEMBL92836

ZINC:

ZINC000002047781

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).