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BioLiP

PDB CCD ID: RPM
Number of entries in BioLiP: 2
Chemical formula: C22 H21 N3 O3
InChI: InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)
InChIKey: MVRSNUITEJHBIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=O)O
CACTVS 3.385Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1
ACDLabs 12.01C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C
Name:5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-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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