BioLiP

PDB

BioLiP

PDB CCD ID:

ELB

Number of entries in BioLiP:

Chemical formula:

C19 H20 I N5 O2

InChI:

InChI=1S/C19H20IN5O2/c20-12-4-6-13(7-5-12)22-18(26)24-10-8-14(9-11-24)25-16-3-1-2-15(21)17(16)23-19(25)27/h1-7,14H,8-11,21H2,(H,22,26)(H,23,27)

InChIKey:

MCANHWLZFZFTAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N

Name:

4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide;
TH5675

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).