BioLiP

PDB

BioLiP

PDB CCD ID:

872

Number of entries in BioLiP:

Chemical formula:

C17 H19 F6 N3 O2

InChI:

InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1

InChIKey:

RMDAPSXWBVPVOG-IAPIXIRKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N
CACTVS 3.341	N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F
ACDLabs 10.04	O=C(N1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F)cc2F
CACTVS 3.341	N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)(F)F)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N

Name:

(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE

ChEMBL:

CHEMBL230910

DrugBank:

DB07271

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).