BioLiP

PDB

BioLiP

PDB CCD ID:

A1L10

Number of entries in BioLiP:

Chemical formula:

C27 H36 F N3 O2

InChI:

InChI=1S/C27H36FN3O2/c1-20(2)18-33-24-10-6-21(7-11-24)16-29-26(32)31(17-22-4-8-23(28)9-5-22)25-12-15-30(3)19-27(25)13-14-27/h4-11,20,25H,12-19H2,1-3H3,(H,29,32)

InChIKey:

KQRKHYJZSCKWTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC34CC4)C
CACTVS 3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]3CCN(C)CC34CC4)cc1
CACTVS 3.385	CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[CH]3CCN(C)CC34CC4)cc1
OpenEye OEToolkits 2.0.7	CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)[C@H]3CCN(CC34CC4)C

Name:

1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

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).