SEQ2FUN

BioLiP

PDB CCD ID: A1CYZ
Number of entries in BioLiP: 2
Chemical formula: C13 H19 N6 O8 P S
InChI: InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
InChIKey: CHQCHJWWSCSGOJ-MACXSXHHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CS)N)O)O)N
CACTVS 3.385N[C@@H](CS)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 14.52SCC(N)C(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CS)N)O)O)N
CACTVS 3.385N[CH](CS)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(R)-{[(2R)-2-amino-3-sulfanylpropanoyl]oxy}(hydroxy)phosphoryl]adenosine;
Cysteinyl-AMP
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).