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BioLiP

PDB CCD ID: 3KF
Number of entries in BioLiP: 0
Chemical formula: C14 H13 N O7
InChI: InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
InChIKey: LZAZURSABQIKGB-AEKGRLRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O)O
CACTVS 3.385O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc23)[CH](O)[CH]1O
ACDLabs 12.01O=C1NC4C(c3c1c(O)c2OCOc2c3)=CC(O)C(O)C4O
OpenEye OEToolkits 1.9.2c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O
CACTVS 3.385O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
Name:(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
ChEMBL: CHEMBL98745
ZINC: ZINC000004097652
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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