SEQ2FUN

BioLiP

PDB CCD ID: HTD
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N4 O7 P2 S
InChI: InChI=1S/C12H18N4O7P2S/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)26-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,12H,3-4,6H2,1-2H3,(H,20,21)(H,13,14,15)(H2,17,18,19)/t12-/m1/s1
InChIKey: YMICAUCZSWITQD-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ncc2CN3[CH](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.370Cc1ncc2CN3[C@@H](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0Cc1ncc2c(n1)N[C@@H]3[N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 1.7.0Cc1ncc2c(n1)NC3N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C
Name:2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate
ZINC: ZINC000103545320
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).