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BioLiP

PDB CCD ID: 2JV
Number of entries in BioLiP: 0
Chemical formula: C26 H25 N6 O7 P
InChI: InChI=1S/C26H25N6O7P/c27-16-7-3-12-1-2-13-4-8-17(15-6-5-14(16)21(12)22(13)15)29-26-30-24-23(25(34)31-26)28-11-32(24)20-9-18(33)19(39-20)10-38-40(35,36)37/h1-8,11,18-20,33,35-37,40H,9-10,27H2,(H2,29,30,31,34)/t18-,19+,20+/m0/s1
InChIKey: AFDQKKAHJUXROA-XUVXKRRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[PH](O)(O)O)O6)c7ccc1c2c37
ACDLabs 12.01O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c(N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O
CACTVS 3.385Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[CH]6C[CH](O)[CH](CO[PH](O)(O)O)O6)c7ccc1c2c37
OpenEye OEToolkits 1.7.6c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6C7CC(C(O7)COP(O)(O)O)O)C(=O)N5
OpenEye OEToolkits 1.7.6c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(ncn6[C@H]7C[C@@H]([C@H](O7)COP(O)(O)O)O)C(=O)N5
Name:N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine
ZINC: ZINC000263620232
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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