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BioLiP

PDB CCD ID: 0OJ
Number of entries in BioLiP: 3
Chemical formula: C12 H18 N5 O11 P3
InChI: InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(8(18)2-12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8-,12-/m0/s1
InChIKey: DNBZILMJAUSGHT-QZOVBDONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3C4
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]3C4
Name:South-methanocarba-2'-deoxyadenosine triphosphate
ZINC: ZINC000033505563
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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