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BioLiP

PDB CCD ID: 0RD
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl N2 O6 S
InChI: InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKey: AFPOJEVGADOZQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O
CACTVS 3.370COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
ACDLabs 12.01O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
Name:4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
ChEMBL: CHEMBL3431605
ZINC: ZINC000034948593
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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