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BioLiP

PDB CCD ID: ABT
Number of entries in BioLiP: 2
Chemical formula: C10 H17 B N5 O12 P3
InChI: InChI=1S/C10H17BN5O12P3/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(26-8)4-25-29(11,19)27-31(23,24)28-30(20,21)22/h3,6-8,11,19H,2,4H2,1H3,(H,23,24)(H,13,17,18)(H2,20,21,22)/t6-,7+,8+,29+/m0/s1
InChIKey: YRFDNFJEDDBNDW-NYNRLPRQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.5B=P(O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.385CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\N=[N+]=[N-]
OpenEye OEToolkits 1.7.5B=P(O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(=O)(O)O
Name:3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE
ZINC: ZINC000263621298
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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