SEQ2FUN

BioLiP

PDB CCD ID: MIA
Number of entries in BioLiP: 0
Chemical formula: C16 H24 N5 O7 P S
InChI: InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
InChIKey: XBXAAXAANNIENQ-SDBHATRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C
OpenEye OEToolkits 2.0.7CC(=CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C
ACDLabs 12.01OP(=O)(O)OCC1OC(C(C1O)O)n2cnc3c(NC\C=C(\C)C)nc(nc23)SC
CACTVS 3.385CSc1nc(NCC=C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
CACTVS 3.385CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Name:2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
ZINC: ZINC000096095240
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).