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BioLiP

PDB CCD ID: XGA
Number of entries in BioLiP: 0
Chemical formula: C14 H16 N5 O7 P
InChI: InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1
InChIKey: WZVWDCOJGSHXAJ-QJPTWQEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1c2c(cc3c1ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4
ACDLabs 10.04O=C2c3cc1ncn(c1cc3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O
CACTVS 3.341NC1=Nc2cc3n(cnc3cc2C(=O)N1)[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4
Name:6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
ZINC: ZINC000058639169
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)(download the PDF file).
  • 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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