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BioLiP

PDB CCD ID: Y7Y
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2 O5 S
InChI: InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1
InChIKey: BNKOHWLXGAGMAQ-QXEWZRGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC
CACTVS 3.385COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC
ACDLabs 12.01O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12
CACTVS 3.385COC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OC
Name:methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate

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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