BioLiP

PDB

BioLiP

PDB CCD ID:

W5X

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl F N4 O

InChI:

InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15-

InChIKey:

KYLOBHXXQOZRKK-QDMKHBRRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3[C@H]4[C@@H]3CN(C4)C
OpenEye OEToolkits 2.0.7	Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3C4C3CN(C4)C
CACTVS 3.385	CN1C[CH]2[CH](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)cn4
CACTVS 3.385	CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)cn4

Name:

PF-3463275;
~{N}-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-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).