BioLiP

PDB

BioLiP

PDB CCD ID:

N28

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O4

InChI:

InChI=1S/C20H26N4O4/c21-13-15-5-9-18(10-6-15)22-20(27)24(11-1-2-12-25)14-16-3-7-17(8-4-16)19(26)23-28/h3-10,25,28H,1-2,11-14,21H2,(H,22,27)(H,23,26)

InChIKey:

VTRGFHYHEAEHGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(cc2)C(=O)NO)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)NC(=O)N(CCCCO)Cc2ccc(cc2)C(=O)NO

Name:

4-[[[4-(aminomethyl)phenyl]carbamoyl-(4-oxidanylbutyl)amino]methyl]-~{N}-oxidanyl-benzamide

ChEMBL:

CHEMBL4777296

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).