SEQ2FUN

BioLiP

PDB CCD ID: C2Y
Number of entries in BioLiP: 4
Chemical formula: C10 H9 N O2
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c[nH]c2c1cccc2
CACTVS 3.385COC(=O)c1c[nH]c2ccccc12
ACDLabs 12.01c12ncc(c1cccc2)C(=O)OC
Name:methyl 1H-indole-3-carboxylate
ChEMBL: CHEMBL2270066
ZINC: ZINC000000066126
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).