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BioLiP

PDB CCD ID: HIY
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N7 O4 S
InChI: InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1
InChIKey: ZVEFVGBDFYZLDZ-SCFUHWHPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)Nc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O
Name:5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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