BioLiP

PDB

BioLiP

PDB CCD ID:

GKO

Number of entries in BioLiP:

Chemical formula:

C22 H27 N7 O2

InChI:

InChI=1S/C22H27N7O2/c1-3-4-5-10-24-21(30)17-6-8-18(9-7-17)29-14-20(25-16-29)26-22(31)19-13-28(15-23)12-11-27(19)2/h1,6-9,14-16,19,23H,4-5,10-13H2,2H3,(H,24,30)(H,26,31)

InChIKey:

AXJVUUFDFGBJHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(C[C@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
CACTVS 3.385	CN1CCN(C[C@@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
CACTVS 3.385	CN1CCN(C[CH]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
OpenEye OEToolkits 2.0.7	CN1CCN(CC1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N

Name:

(2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide

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).