BioLiP

PDB

BioLiP

PDB CCD ID:

IJW

Number of entries in BioLiP:

Chemical formula:

C23 H25 N5 O3

InChI:

InChI=1S/C23H25N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)/t17-/m0/s1

InChIKey:

GQFCKANWCZVWER-KRWDZBQOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NC1CCOC1)c1nc(cnc1OCc1nc(cn1C)c1ccccc1)C1CC1
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1COc2c(nc(cn2)C3CC3)C(=O)N[C@H]4CCOC4)c5ccccc5
CACTVS 3.385	Cn1cc(nc1COc2ncc(nc2C(=O)N[C@H]3CCOC3)C4CC4)c5ccccc5
CACTVS 3.385	Cn1cc(nc1COc2ncc(nc2C(=O)N[CH]3CCOC3)C4CC4)c5ccccc5
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1COc2c(nc(cn2)C3CC3)C(=O)NC4CCOC4)c5ccccc5

Name:

6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-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).