SEQ2FUN

BioLiP

PDB CCD ID: GMX
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N5 O8 P
InChI: InChI=1S/C11H16N5O8P/c1-3(24-25(20,21)22)7-5(17)6(18)10(23-7)16-2-13-4-8(16)14-11(12)15-9(4)19/h2-3,5-7,10,17-18H,1H3,(H2,20,21,22)(H3,12,14,15,19)/t3-,5+,6-,7-,10-/m1/s1
InChIKey: QYBUIBIHUIWDID-KPCPHYELSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O[P](O)(O)=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
ACDLabs 12.01OP(OC(C1C(C(C(O1)n2c3c(nc2)C(N=C(N)N3)=O)O)O)C)(=O)O
OpenEye OEToolkits 2.0.7CC(C1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O)OP(=O)(O)O
CACTVS 3.385C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23
OpenEye OEToolkits 2.0.7C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O)OP(=O)(O)O
Name:2-amino-9-(6-deoxy-5-O-phosphono-beta-D-allofuranosyl)-3,9-dihydro-6H-purin-6-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).