BioLiP

PDB

BioLiP

PDB CCD ID:

HKE

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl2 N O4

InChI:

InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1

InChIKey:

QVXCXYZAVANRBK-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6	CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
OpenEye OEToolkits 2.0.6	C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
CACTVS 3.385	CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl

Name:

propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate

ChEMBL:

CHEMBL4440185

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).