BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5L

Number of entries in BioLiP:

Chemical formula:

C23 H28 F3 N3 O3

InChI:

InChI=1S/C23H28F3N3O3/c1-2-19(30)29-11-10-27(13-18(29)21(32)28-14-22(15-28)8-3-9-22)20(31)12-16-4-6-17(7-5-16)23(24,25)26/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1

InChIKey:

YBJGCZMOFCWVJX-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(CC1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CCN(C[CH]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F

Name:

1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

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).