BioLiP

PDB

BioLiP

PDB CCD ID:

ZHT

Number of entries in BioLiP:

Chemical formula:

C25 H36 N6 O4

InChI:

InChI=1S/C25H36N6O4/c1-28(2)10-5-11-29-12-14-30(18-20-6-3-8-22(26-20)24(32)33)16-17-31(15-13-29)19-21-7-4-9-23(27-21)25(34)35/h3-4,6-9H,5,10-19H2,1-2H3,(H,32,33)(H,34,35)

InChIKey:

PCYMPEWCWVVCFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCCN1CCN(CCN(CC1)Cc2cccc(n2)C(=O)O)Cc3cccc(n3)C(=O)O
CACTVS 3.385	CN(C)CCCN1CCN(CCN(CC1)Cc2cccc(n2)C(O)=O)Cc3cccc(n3)C(O)=O

Name:

6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

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).