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BioLiP

PDB CCD ID: LRZ
Number of entries in BioLiP: 6
Chemical formula: C27 H32 N10 O7
InChI: InChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1
InChIKey: GJPQENHVEQGHGP-UMCMBGNQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)/NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
Name:methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
ChEMBL: CHEMBL5199380
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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