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BioLiP

PDB CCD ID: 5NX
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl N6 O7
InChI: InChI=1S/C21H19ClN6O7/c22-9-3-1-2-8(4-9)6-27-7-28(18-12(27)19(34)26-21(23)25-18)20-17(33)13(29)10(35-20)5-24-11-14(30)16(32)15(11)31/h1-4,7,10,13,17,20,29,33H,5-6H2,(H4-,23,24,25,26,30,31,32,34)/p+1/t10-,13-,17-,20-/m1/s1
InChIKey: IHSJKXMUPLBBMG-PRXMSPFESA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNC5=C(C(=O)C5=O)O)O)O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3cccc(Cl)c3)c2C(=O)N1)[CH]4O[CH](CNC5=C(O)C(=O)C5=O)[CH](O)[CH]4O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3cccc(Cl)c3)c2C(=O)N1)[C@@H]4O[C@H](CNC5=C(O)C(=O)C5=O)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)CNC5=C(C(=O)C5=O)O)O)O
Name:3-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione
ChEMBL: CHEMBL5278209
ZINC: ZINC000584904786
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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