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BioLiP

PDB CCD ID: R8W
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O2
InChI: InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)
InChIKey: PWOCNZSEEMMUEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O
Name:7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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