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BioLiP

PDB CCD ID: NBM
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N5 O6 S
InChI: InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(SCc4ccc(cc4)[N+]([O-])=O)ncnc23
OpenEye OEToolkits 2.0.7c1cc(ccc1CSc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)[N+](=O)[O-]
ACDLabs 12.01c1cc([N+](=O)[O-])ccc1CSc2ncnc3c2ncn3C4C(O)C(C(CO)O4)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+]([O-])=O)ncnc23
OpenEye OEToolkits 2.0.7c1cc(ccc1CSc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]
Name:6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
ChEMBL: CHEMBL418509
ZINC: ZINC000002097863
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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