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BioLiP Library

PDB CCD ID: 6HT
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N2 O8 P
InChI: InChI=1S/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)7-2-8(14)9(20-4-7)5-21-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8-,9+/m0/s1
InChIKey: CCUHDSVZYOGFIW-XHNCKOQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(OC2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2CO[CH](CO[P](O)(O)=O)[CH](O)C2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)C2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](OC2)COP(=O)(O)O)O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2CC(O)C(OC2)COP(=O)(O)O
Name:1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSPHORYL-D-ARABINO-HEXITOL
ChEMBL: CHEMBL1160817
ZINC: ZINC000013538484
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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