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BioLiP Library

PDB CCD ID: V20
Number of entries in BioLiP: 1
Chemical formula: C13 H22 N2 O7 S2
InChI: InChI=1S/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9+/m0/s1
InChIKey: ZBJXRZZOCYDPEK-XHNCKOQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
CACTVS 3.341CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
CACTVS 3.341CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
Name:N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE
ZINC: ZINC000058649986
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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