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BioLiP

PDB CCD ID: ICR
Number of entries in BioLiP: 1
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/h2-6,8,10,13-14H,1H2,(H,15,16)(H2,17,18,19)/b10-7-/t3-,4-,5-,6-,8-/m1/s1
InChIKey: WYRPDIVLQIXBHB-IUONDULESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=N[CH](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1N=CN(C1=[N@H])C2OC(C(O)C2O)COP(=O)(O)O
Name:(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
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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