BioLiP

PDB

BioLiP

PDB CCD ID:

ZIS

Number of entries in BioLiP:

Chemical formula:

C24 H27 F4 N5 O4

InChI:

InChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)/t15-/m1/s1

InChIKey:

HFJGRHYPTCNSKW-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)COc1ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn[nH]5)C4
CACTVS 3.385	Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCc5[nH]nnc5C4
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCc5c(nn[nH]5)C4
CACTVS 3.385	Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4

Name:

[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

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).