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BioLiP

PDB CCD ID: 1DK
Number of entries in BioLiP: 2
Chemical formula: C26 H23 N O5 S
InChI: InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKey: BCVUJQWONQBDJX-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C
CACTVS 3.370Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
ACDLabs 12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
CACTVS 3.370Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
Name:{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ZINC: ZINC000013194886
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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