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BioLiP

PDB CCD ID: 4E9
Number of entries in BioLiP: 0
Chemical formula: C27 H23 N6 O8 P
InChI: InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1
InChIKey: JKGHGBFHLIPVJU-XUVXKRRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N
CACTVS 3.385NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1
CACTVS 3.385NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccc(c4c3c(ccc4)C2=O)Nc5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N
Name:2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
ZINC: ZINC000584904914
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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