SEQ2FUN

BioLiP

PDB CCD ID: TP9
Number of entries in BioLiP: 23
Chemical formula: C11 H18 N4 O7 P2 S
InChI: InChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7-
InChIKey: WTQDUFKDQLXDPH-YFHOEESVSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C
CACTVS 3.341CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O
CACTVS 3.341CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C
Name:(3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
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).