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BioLiP

PDB CCD ID: FC9
Number of entries in BioLiP: 1
Chemical formula: C30 H22 N6 O7 S2
InChI: InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44)
InChIKey: YKWZALQMWYUDGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
OpenEye OEToolkits 1.7.6c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
ChEMBL: CHEMBL3741975
ZINC: ZINC000263621284
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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