BioLiP

PDB

BioLiP

PDB CCD ID:

JSZ

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O5

InChI:

InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1

InChIKey:

QVJVMNUTCGTBCH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C
OpenEye OEToolkits 1.7.0	CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C
ACDLabs 12.01	O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1c2C
CACTVS 3.370	CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
CACTVS 3.370	CCOC(=O)c1oc2cccc(OC[CH](O)CNC(C)C)c2c1C

Name:

ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate

ChEMBL:

CHEMBL1233771

ZINC:

ZINC000004008295

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).