BioLiP

PDB

BioLiP

PDB CCD ID:

HR9

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O4

InChI:

InChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)

InChIKey:

QFSOXITYRWOMFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCCNc2cnc(cc2C(=O)O)C(=O)O

Name:

5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic 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).