BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMX

Number of entries in BioLiP:

Chemical formula:

C24 H26 N6 O4

InChI:

InChI=1S/C24H26N6O4/c25-14-16-4-1-5-18(12-16)33-10-3-9-30-15-17(28-29-30)8-11-34-22-13-21(24(31)32)27-23-19(22)6-2-7-20(23)26/h1-2,4-7,12-13,15H,3,8-11,14,25-26H2,(H,31,32)

InChIKey:

GTWPGQQBIMBTAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc(OCCCn2cc(CCOc3cc(nc4c(N)cccc34)C(O)=O)nn2)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3cccc4N)C(=O)O)CN

Name:

4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]-1,2,3-triazol-4-yl]ethoxy]-8-azanyl-quinoline-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).