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BioLiP Library

PDB CCD ID: 6OP
Number of entries in BioLiP: 0
Chemical formula: C14 H21 N2 O9 P
InChI: InChI=1S/C14H21N2O9P/c1-8-7-16(14(19)15-12(8)18)13-11(24-5-4-23-2)10(17)9(25-13)3-6-26(20,21)22/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,15,18,19)(H2,20,21,22)/b6-3+/t9-,10-,11-,13-/m1/s1
InChIKey: MIWMWNWNEZHLGC-PSDJLLRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/P(=O)(O)O)O)OCCOC
CACTVS 3.385COCCO[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=C(C)C(=O)NC2=O)/C=C/[P](O)(O)=O
ACDLabs 12.01P(O)(O)(=O)C=[C@H]C1C(O)C(OCCOC)C(O1)N2C=C(C(NC2=O)=O)C
OpenEye OEToolkits 2.0.4CC1=CN(C(=O)NC1=O)C2C(C(C(O2)C=CP(=O)(O)O)O)OCCOC
CACTVS 3.385COCCO[CH]1[CH](O)[CH](O[CH]1N2C=C(C)C(=O)NC2=O)C=C[P](O)(O)=O
Name:1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000584904744
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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