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BioLiP

PDB CCD ID: 0G1
Number of entries in BioLiP: 4
Chemical formula: C25 H25 N3 O2 S
InChI: InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)
InChIKey: LXMWGYNOGUKODT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
CACTVS 3.370CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O
Name:3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
ChEMBL: CHEMBL2017555
ZINC: ZINC000084586970
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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