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BioLiP

PDB CCD ID: 4ME
Number of entries in BioLiP: 5
Chemical formula: C10 H9 N O2
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1cccc2[nH]ccc12
OpenEye OEToolkits 1.9.2COC(=O)c1cccc2c1cc[nH]2
ACDLabs 12.01O=C(OC)c1cccc2c1ccn2
Name:methyl 1H-indole-4-carboxylate
ChEMBL: CHEMBL3416133
ZINC: ZINC000000391098
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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