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BioLiP

PDB CCD ID: 2DZ
Number of entries in BioLiP: 4
Chemical formula: C19 H14 F3 N3 O8 S
InChI: InChI=1S/C19H14F3N3O8S/c1-33-12-3-4-13-10(6-12)7-15(24(13)9-17(26)27)18(28)23-34(31,32)16-5-2-11(19(20,21)22)8-14(16)25(29)30/h2-8H,9H2,1H3,(H,23,28)(H,26,27)
InChIKey: PCVZSEOYPYERFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])C(F)(F)F
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
Name:[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
ZINC: ZINC000098208140
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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