SEQ2FUN

BioLiP

PDB CCD ID: A1I84
Number of entries in BioLiP: 2
Chemical formula: C11 H14 Cl N3 O2
InChI: InChI=1S/C11H14ClN3O2/c12-9-6-14-10(15-7-1-2-7)5-8(9)11(17)13-3-4-16/h5-7,16H,1-4H2,(H,13,17)(H,14,15)
InChIKey: QUXONIHSWZGNKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cnc1NC2CC2)Cl)C(=O)NCCO
CACTVS 3.385OCCNC(=O)c1cc(NC2CC2)ncc1Cl
Name:5-chloranyl-2-(cyclopropylamino)-~{N}-(2-hydroxyethyl)pyridine-4-carboxamide
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).