BioLiP

PDB

BioLiP

PDB CCD ID:

C7K

Number of entries in BioLiP:

Chemical formula:

C18 H26 N4 O5

InChI:

InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)

InChIKey:

YPOHVKMXKUSZRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O

Name:

12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

ZINC:

ZINC000004521714

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).