BioLiP

PDB

BioLiP

PDB CCD ID:

VTE

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O6

InChI:

InChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29)

InChIKey:

FQUBMOYVKLVEKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4cc(c(c(c4)O)O)O
CACTVS 3.385	Oc1cc(cc(O)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4

Name:

~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide

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).