BioLiP

PDB

BioLiP

PDB CCD ID:

ED2

Number of entries in BioLiP:

Chemical formula:

C25 H27 N7 O2 S

InChI:

InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3

InChIKey:

IDHGAQOVWWBGFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
CACTVS 3.341	Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0	Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0	Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4

Name:

N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide

ChEMBL:

CHEMBL215769

ZINC:

ZINC000014952243

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).