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BioLiP

PDB CCD ID: XCY
Number of entries in BioLiP: 0
Chemical formula: C17 H23 N4 O7 P
InChI: InChI=1S/C17H23N4O7P/c18-8-11-1-3-12(4-2-11)9-19-15-5-6-21(17(23)20-15)16-7-13(22)14(28-16)10-27-29(24,25)26/h1-6,13-14,16,22H,7-10,18H2,(H,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1
InChIKey: ATPQGDDDWMERDD-SQWLQELKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341NCc1ccc(CNC2=NC(=O)N(C=C2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)cc1
ACDLabs 10.04O=C2N=C(NCc1ccc(cc1)CN)C=CN2C3OC(C(O)C3)COP(=O)(O)O
Name:{5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058655553
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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