BioLiP

PDB

BioLiP

PDB CCD ID:

LSZ

Number of entries in BioLiP:

Chemical formula:

C32 H36 N6 O5

InChI:

InChI=1S/C32H36N6O5/c1-5-42-29-8-6-22(21(2)39)19-28(29)34-31(40)24-16-23(27-10-11-37(4)35-27)17-25(18-24)33-32(41)30-9-7-26(43-30)20-38-14-12-36(3)13-15-38/h6-11,16-19H,5,12-15,20H2,1-4H3,(H,33,41)(H,34,40)

InChIKey:

UOPWJMNPOBVGRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccc(o3)CN4CCN(CC4)C)c5ccn(n5)C)C(=O)C
CACTVS 3.385	CCOc1ccc(cc1NC(=O)c2cc(NC(=O)c3oc(CN4CCN(C)CC4)cc3)cc(c2)c5ccn(C)n5)C(C)=O

Name:

~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-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).