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BioLiP

PDB CCD ID: M0M
Number of entries in BioLiP: 2
Chemical formula: C13 H21 N5 O2 S2
InChI: InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1
InChIKey: IDPRQIKRJXLJTP-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3CCOCC3
ACDLabs 12.01C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
CACTVS 3.385CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S
CACTVS 3.385CN1C(=O)N(C)C2=C(N[CH](N2)SCCN3CCOCC3)C1=S
Name:(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
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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