BioLiP

PDB

BioLiP

PDB CCD ID:

P1X

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N5 O4

InChI:

InChI=1S/C19H18ClN5O4/c20-14-5-3-12(4-6-14)2-1-7-25-11-15(23-24-25)13-8-16(26)18(21-9-13)19(29)22-10-17(27)28/h3-6,8-9,11,26H,1-2,7,10H2,(H,22,29)(H,27,28)

InChIKey:

RODNKCMKPZCZKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CNC(=O)c1ncc(cc1O)c2cn(CCCc3ccc(Cl)cc3)nn2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCCn2cc(nn2)c3cc(c(nc3)C(=O)NCC(=O)O)O)Cl

Name:

2-[[5-[1-[3-(4-chlorophenyl)propyl]-1,2,3-triazol-4-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid;
(5-(1-(3-(4-chlorophenyl)propyl)-1H-1,2,3-triazol-4-yl)-3-hydroxypicolinoyl)glycine

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).