SEQ2FUN

BioLiP

PDB CCD ID: J7G
Number of entries in BioLiP: 1
Chemical formula: C20 H13 Cl N4 O3
InChI: InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)
InChIKey: ATBXCKLXXDLBAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
ACDLabs 12.01C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl
Name:3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic 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).