SEQ2FUN

BioLiP

PDB CCD ID: CX5
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O
InChI: InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2cc1nccnc1cc2)N3CCCCC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)N3CCCCC3)nccn2
CACTVS 3.370O=C(N1CCCCC1)c2ccc3nccnc3c2
Name:piperidin-1-yl(quinoxalin-6-yl)methanone
ChEMBL: CHEMBL136800
DrugBank: DB06247
ZINC: ZINC000000006489
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).