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BioLiP

PDB CCD ID: J1D
Number of entries in BioLiP: 2
Chemical formula: C23 H30 N12 O8 S
InChI: InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1
InChIKey: QCWCABDSXQYDST-GWKRVTOESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C
CACTVS 3.370CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C
ACDLabs 12.01O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(=O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N
Name:5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
ChEMBL: CHEMBL2046607
ZINC: ZINC000084758446
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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