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BioLiP

PDB CCD ID: Y3Z
Number of entries in BioLiP: 16
Chemical formula: C26 H21 N O10 S2
InChI: InChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2
InChIKey: FDEWFIPCMCTXMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
ACDLabs 12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
Name:(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
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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