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BioLiP

PDB CCD ID: W2X
Number of entries in BioLiP: 2
Chemical formula: C15 H24 N2 O8 S
InChI: InChI=1S/C15H24N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7,9,11-12,18,26H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t7-,9+,11+,12-/m1/s1
InChIKey: FZALWIBTYQBPKC-NYBSVBNRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=C)C(O)=O
ACDLabs 10.04O=C(OC(C(=O)O)C(C)CO)C(NC(=O)CCCC(C(=O)O)N)C(\S)=C
OpenEye OEToolkits 1.5.0C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O)CCC[C@@H](C(=O)O)N
CACTVS 3.341C[CH](CO)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=C)C(O)=O
OpenEye OEToolkits 1.5.0CC(CO)C(C(=O)O)OC(=O)C(C(=C)S)NC(=O)CCCC(C(=O)O)N
Name:N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE
ZINC: ZINC000103560140
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)(download the PDF file).
  • 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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