SEQ2FUN

BioLiP

PDB CCD ID: NO7
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N5 O10 P2
InChI: InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1
InChIKey: DYWGWOPDXRINLT-HMMKDHSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23
OpenEye OEToolkits 2.0.7C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O
Name:9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine
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).