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BioLiP

PDB CCD ID: RPJ
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F N3 O3
InChI: InChI=1S/C21H18FN3O3/c22-15-7-9-16(10-8-15)25-20(18(13-24-25)21(26)27)28-11-3-4-14-12-23-19-6-2-1-5-17(14)19/h1-2,5-10,12-13,23H,3-4,11H2,(H,26,27)
InChIKey: HECYVAQVQUQMCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)ccc4F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccc(cc4)F)C(=O)O
CACTVS 3.385OC(=O)c1cnn(c2ccc(F)cc2)c1OCCCc3c[nH]c4ccccc34
Name:1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-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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