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BioLiP

PDB CCD ID: J3E
Number of entries in BioLiP: 2
Chemical formula: C27 H25 N3 O3
InChI: InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKey: MXUJPYKOCHOAAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O
Name:7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
ChEMBL: CHEMBL4521431
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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