SEQ2FUN

BioLiP

PDB CCD ID: AHZ
Number of entries in BioLiP: 20
Chemical formula: C17 H19 N6 O12 P2 S
InChI: InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
InChIKey: VGXBGQACJQRWLV-LKGUXBDMSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 1.7.5Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 10.04O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
CACTVS 3.385Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O
CACTVS 3.385Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C([O-])=O
Name:ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
DrugBank: DB04362
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).