BioLiP

PDB

BioLiP

PDB CCD ID:

5XI

Number of entries in BioLiP:

Chemical formula:

C20 H28 N4 O3

InChI:

InChI=1S/C20H28N4O3/c1-21-17-5-3-4-6-18(17)24(19(21)25)16-9-11-22(12-10-16)15-7-13-23(14-8-15)20(26)27-2/h3-6,15-16H,7-14H2,1-2H3

InChIKey:

LFVHMTNJDWYMGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC
CACTVS 3.385	COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34

Name:

methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

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).