BioLiP

PDB

BioLiP

PDB CCD ID:

EL8

Number of entries in BioLiP:

Chemical formula:

C18 H20 F3 N3 O5

InChI:

InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1

InChIKey:

WFKNHSZTAURQLQ-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
OpenEye OEToolkits 2.0.6	C[C@H](CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F
OpenEye OEToolkits 2.0.6	CC(CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F
CACTVS 3.385	C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O

Name:

(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide

ChEMBL:

CHEMBL4242292

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).