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BioLiP

PDB CCD ID: 0RK
Number of entries in BioLiP: 1
Chemical formula: C24 H20 Cl2 N2 O6 S
InChI: InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31)
InChIKey: ORSDIQTZRNGVQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O
CACTVS 3.370COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4
Name:2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
ChEMBL: CHEMBL3431606
ZINC: ZINC000059716194
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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