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BioLiP

PDB CCD ID: 4CI
Number of entries in BioLiP: 1
Chemical formula: C21 H13 N O5 S
InChI: InChI=1S/C21H13NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-10,23-24H,(H,22,28)
InChIKey: XXJHFVNZDWPRIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(Oc3cc(O)ccc3[C@@]24OC(=O)c5cc(NC=S)ccc45)c1
CACTVS 3.385Oc1ccc2c(Oc3cc(O)ccc3[C]24OC(=O)c5cc(NC=S)ccc45)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1NC=S)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
Name:N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]methanethioamide
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)(download the PDF file).
  • 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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