SEQ2FUN

BioLiP

PDB CCD ID: A1CNV
Number of entries in BioLiP: 4
Chemical formula: C12 H10 Cl2 N2 O2
InChI: InChI=1S/C12H10Cl2N2O2/c1-18-12(17)11-5-6-16(15-11)7-8-9(13)3-2-4-10(8)14/h2-6H,7H2,1H3
InChIKey: CLGZXCPIPUTMMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COC(=O)c1ccn(n1)Cc2c(cccc2Cl)Cl
CACTVS 3.385COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1
ACDLabs 14.52O=C(OC)c1ccn(Cc2c(Cl)cccc2Cl)n1
Name:methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate
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).