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BioLiP

PDB CCD ID: ZBU
Number of entries in BioLiP: 0
Chemical formula: C7 H10 Br N2 O7 P
InChI: InChI=1S/C7H10BrN2O7P/c8-5-2-10(7(13)9-6(5)12)1-4(11)3-17-18(14,15)16/h2,4,11H,1,3H2,(H,9,12,13)(H2,14,15,16)/t4-/m0/s1
InChIKey: FBWWPOSBYNOMBJ-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[CH](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O
CACTVS 3.352O[C@H](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 1.6.1C1=C(C(=O)NC(=O)N1CC(COP(=O)(O)O)O)Br
ACDLabs 10.04O=P(O)(O)OCC(O)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 1.6.1C1=C(C(=O)NC(=O)N1C[C@@H](COP(=O)(O)O)O)Br
Name:(S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL
ZINC: ZINC000066156999
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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