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BioLiP Library

PDB CCD ID: 90Q
Number of entries in BioLiP: 2
Chemical formula: C15 H11 Cl O5
InChI: InChI=1S/C15H11ClO5/c16-9-3-7(1-2-10(9)18)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,17-19H,6H2/t13-/m1/s1
InChIKey: GOSBDBOXKLAPRA-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)Cl)O
CACTVS 3.385Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)Cl)O
CACTVS 3.385Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccc(O)c(Cl)c3
Name:(2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
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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