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BioLiP

PDB CCD ID: 2T7
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O5
InChI: InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKey: SPKRNUOKDWWUGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]
Name:[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
ChEMBL: CHEMBL3120364
ZINC: ZINC000098208267
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)(download the PDF file).
  • 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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