SEQ2FUN

BioLiP

PDB CCD ID: GW1
Number of entries in BioLiP: 4
Chemical formula: C10 H14 Cl N3 O
InChI: InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3
InChIKey: KRGQOKCRZMRVRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)Cl)C(=O)N2CCCCC2
CACTVS 3.385Cn1ncc(Cl)c1C(=O)N2CCCCC2
Name:(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone
ChEMBL: CHEMBL1347703
ZINC: ZINC000000355961

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).