SEQ2FUN

BioLiP

PDB CCD ID: 6G2
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O S
InChI: InChI=1S/C19H21N5OS/c20-18-16(25-12-13-1-5-21-6-2-13)9-15(10-23-18)17-11-24-19(26-17)14-3-7-22-8-4-14/h1-2,5-6,9-11,14,22H,3-4,7-8,12H2,(H2,20,23)
InChIKey: HSEGDFMLRPWOHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4
OpenEye OEToolkits 2.0.4c1cnccc1COc2cc(cnc2N)c3cnc(s3)C4CCNCC4
ACDLabs 12.01c1(ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4)N
Name:5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine
ChEMBL: CHEMBL4749141
ZINC: ZINC000584904715
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).