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BioLiP

PDB CCD ID: PJ3
Number of entries in BioLiP: 0
Chemical formula: C17 H25 N8 O9 P
InChI: InChI=1S/C17H25N8O9P/c1-23-6-25(13-10(23)14(28)22-17(19)21-13)15-12(27)11(26)9(34-15)4-33-35(31,32)24-3-7(20-5-24)2-8(18)16(29)30/h3,5,8-9,11-12,15,26-27H,2,4,6,18H2,1H3,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8-,9+,11+,12+,15+/m0/s1
InChIKey: GHFKLICNYXEREV-OPYVMVOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(n4cc(nc4)C[C@@H](C(=O)O)N)O)O)O
CACTVS 3.385CN1CN([C@@H]2O[C@H](CO[P](O)(=O)n3cnc(C[C@H](N)C(O)=O)c3)[C@@H](O)[C@H]2O)C4=C1C(=O)NC(=N4)N
OpenEye OEToolkits 3.1.0.0CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(n4cc(nc4)CC(C(=O)O)N)O)O)O
CACTVS 3.385CN1CN([CH]2O[CH](CO[P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O)[CH]2O)C4=C1C(=O)NC(=N4)N
Name:(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid;
7GMP capped histidine
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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