SEQ2FUN

BioLiP

PDB CCD ID: VXB
Number of entries in BioLiP: 3
Chemical formula: C9 H11 Br N2 O2
InChI: InChI=1S/C9H11BrN2O2/c1-14-3-2-12-9(13)7-4-8(10)6-11-5-7/h4-6H,2-3H2,1H3,(H,12,13)
InChIKey: QOVBXIIYBOEIMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCOC)c1cncc(Br)c1
OpenEye OEToolkits 2.0.7COCCNC(=O)c1cc(cnc1)Br
CACTVS 3.385COCCNC(=O)c1cncc(Br)c1
Name:5-bromo-N-(2-methoxyethyl)pyridine-3-carboxamide
ZINC: ZINC000002989803
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).