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BioLiP Library

PDB CCD ID: 8NI
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N5 O8 P
InChI: InChI=1S/C10H16N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-7,17H,1-2H2,(H,12,16)(H2,19,20,21)(H3,11,13,14,15,18)/t4-,5+,6+,7-/m0/s1
InChIKey: WCQYTGCUHURFQH-WNJXEPBRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C(C(OC1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H](O[C@H]1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O
CACTVS 3.385NC1=NC(=O)[C@@H](NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.385NC1=NC(=O)[CH](NC=O)C(=N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
ACDLabs 12.01O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C2NC=O)CC1O
Name:N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
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)(download the PDF file).
  • 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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