BioLiP

PDB

BioLiP

PDB CCD ID:

UFS

Number of entries in BioLiP:

Chemical formula:

C27 H31 N3 O5

InChI:

InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)

InChIKey:

VHTATGLVGGHVIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO
ACDLabs 12.01	c1cc(NC(CCCCCCC(NO)=O)=O)ccc1C(c2ccc(cc2)NC(CCCC#C)=O)=O
CACTVS 3.385	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2

Name:

N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide

ZINC:

ZINC000071746269

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).