SEQ2FUN

BioLiP

PDB CCD ID: VSL
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N2 O2
InChI: InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
InChIKey: FCGHXNFPSZTBIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1[nH]nc2CCCCc12
OpenEye OEToolkits 2.0.7COC(=O)c1c2c(n[nH]1)CCCC2
ACDLabs 12.01O=C(OC)c1[NH]nc2CCCCc12
Name:methyl 4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
ZINC: ZINC000072209769
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).