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BioLiP

PDB CCD ID: TBD
Number of entries in BioLiP: 3
Chemical formula: C10 H19 B N2 O10 P2
InChI: InChI=1S/C10H19BN2O10P2/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20/h3,6-8,14,17H,2,4H2,1,11H3,(H,12,15,16)(H2,18,19,20)/t6-,7+,8+,24+/m0/s1
InChIKey: QDZZFSSDQOLCBV-TYNZIUOXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)O[P+](O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)[BH3-]
OpenEye OEToolkits 1.7.5[BH3-][P+](O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O
CACTVS 3.385[BH3-][P@@+](O)(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5[BH3-][P@@+](O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O
CACTVS 3.385[BH3-][P+](O)(OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O)O[P](O)(O)=O
Name:2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER RP)
ZINC: ZINC000263620930
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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