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BioLiP

PDB CCD ID: MDZ
Number of entries in BioLiP: 1
Chemical formula: C15 H26 N2 O7 S
InChI: InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1
InChIKey: SEWFXDOLNMAGTP-LLHIFLOGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)[C@@H](C)S)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C(=O)O)N
CACTVS 3.341CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)[CH](C)S)C(O)=O
ACDLabs 10.04O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@@H](C)S)NC(=O)CCC[C@@H](C(=O)O)N
Name:N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID
ZINC: ZINC000033836587
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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