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BioLiP

PDB CCD ID: A1AHM
Number of entries in BioLiP: 4
Chemical formula: C26 H38 N6 O3 S
InChI: InChI=1S/C26H38N6O3S/c1-16-13-32(24-19(16)23(27)30-15-31-24)25-21(34)20(33)18(35-25)14-36-11-6-5-9-28-12-17-8-7-10-29-22(17)26(2,3)4/h7-8,10,13,15,18,20-21,25,28,33-34H,5-6,9,11-12,14H2,1-4H3,(H2,27,30,31)/t18-,20-,21-,25-/m1/s1
InChIKey: PLCITURFVJNAFH-GUQHISFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSCCCCNCc4cccnc4C(C)(C)C)O)O
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCCNCc4cccnc4C(C)(C)C)O)O
CACTVS 3.385Cc1cn([CH]2O[CH](CSCCCCNCc3cccnc3C(C)(C)C)[CH](O)[CH]2O)c4ncnc(N)c14
ACDLabs 12.01CC(C)(C)c1ncccc1CNCCCCSCC1OC(n2cc(C)c3c(N)ncnc32)C(O)C1O
CACTVS 3.385Cc1cn([C@@H]2O[C@H](CSCCCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c4ncnc(N)c14
Name:7-[5-S-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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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