BioLiP

PDB

BioLiP

PDB CCD ID:

A1IA4

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O4

InChI:

InChI=1S/C16H17N3O4/c20-14-10-19(9-13(15(14)21)16(22)23)12-3-1-11(2-4-12)18-7-5-17-6-8-18/h1-4,9-10,17,20H,5-8H2,(H,22,23)

InChIKey:

QDMRKYATDZSKFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O

Name:

5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-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).