SEQ2FUN

BioLiP

PDB CCD ID: XAL
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N5 O5 P
InChI: InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m0/s1
InChIKey: CZNHTUYPRVHNIW-XHNCKOQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](C=C3)COP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC3C=CC(n1c2ncnc(c2nc1)N)CC3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(C=C3)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C3
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
Name:[(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058650772
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).