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BioLiP

PDB CCD ID: ADC
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N5 O2
InChI: InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
InChIKey: RQPALADHFYHEHK-CHKWXVPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C=C[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)O)N
ACDLabs 10.04n1c(c2ncn(c2nc1)C3C=CC(O)C3O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C=CC(C3O)O)N
Name:(1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
DrugBank: DB03216
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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