BioLiP

PDB

BioLiP

PDB CCD ID:

8VU

Number of entries in BioLiP:

Chemical formula:

C19 H26 F3 N3 O3

InChI:

InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1

InChIKey:

LCDDAGSJHKEABN-MLGOLLRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 2.0.6	CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N
CACTVS 3.385	CC(C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
ACDLabs 12.01	C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
OpenEye OEToolkits 2.0.6	CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N

Name:

(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one

ChEMBL:

CHEMBL1779710

DrugBank:

DB12625

ZINC:

ZINC000068267685

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).