BioLiP

PDB

BioLiP

PDB CCD ID:

XG6

Number of entries in BioLiP:

Chemical formula:

C22 H22 F3 N5 O5

InChI:

InChI=1S/C22H22F3N5O5/c23-22(24,25)35-16-4-1-14(2-5-16)12-34-20(32)30-9-7-21(33,8-10-30)13-26-19(31)15-3-6-17-18(11-15)28-29-27-17/h1-6,11,33H,7-10,12-13H2,(H,26,31)(H,27,28,29)

InChIKey:

BAKBMPGUDGLCHQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)OC(F)(F)F
CACTVS 3.385	OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[nH]nnc4c3
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)COC(=O)N1CCC(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1

Name:

[4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-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).