SEQ2FUN

BioLiP

PDB CCD ID: 6IA
Number of entries in BioLiP: 8
Chemical formula: C15 H24 N5 O7 P
InChI: InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey: GZJXCRHEMLAMRA-SDBHATRESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)C(O)C3O
CACTVS 3.341CC(C)CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0CC(C)CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
CACTVS 3.341CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0CC(C)CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Name:N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
DrugBank: DB07205
ZINC: ZINC000034390682
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).