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BioLiP

PDB CCD ID: 7LS
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N4 O7
InChI: InChI=1S/C23H22N4O7/c28-10-16-19(30)20(31)21(32)22(34-16)27-8-7-17(26-23(27)33)24-11-5-6-15-13(9-11)18(29)12-3-1-2-4-14(12)25-15/h1-9,16,19-22,28,30-32H,10H2,(H,25,29)(H,24,26,33)/t16-,19-,20+,21-,22-/m1/s1
InChIKey: GFASNZAXNSUSSV-RECXWPGBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)C5C(C(C(C(O5)CO)O)O)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Name:2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-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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