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BioLiP

PDB CCD ID: C2R
Number of entries in BioLiP: 7
Chemical formula: C9 H14 N3 O9 P
InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChIKey: XFVULMDJZXYMSG-ZIYNGMLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
CACTVS 3.341Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
Name:5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;
CAIR;
4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
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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