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BioLiP

PDB CCD ID: T9O
Number of entries in BioLiP: 1
Chemical formula: C15 H25 N O2 S
InChI: InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1
InChIKey: HITMLPXCKXYULH-XLMABRIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O
CACTVS 3.385CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
OpenEye OEToolkits 2.0.7[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O
CACTVS 3.385CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
Name:(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-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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