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BioLiP

PDB CCD ID: YVU
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N7 O4 S
InChI: InChI=1S/C20H25N7O4S/c21-17-14-18(25-10-24-17)27(11-26-14)19-16(29)15(28)13(31-19)9-32-7-6-22-20(30)23-8-12-4-2-1-3-5-12/h1-5,10-11,13,15-16,19,28-29H,6-9H2,(H2,21,24,25)(H2,22,23,30)/t13-,15-,16-,19-/m1/s1
InChIKey: UTFOOFWJWOBJJY-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)NCc4ccccc4)[CH](O)[CH]3O
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)NCc2ccccc2)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O
Name:5'-S-[2-(benzylcarbamamido)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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