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BioLiP

PDB CCD ID: GAZ
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N3 O9 S
InChI: InChI=1S/C20H27N3O9S/c1-31-15-5-3-11(7-16(15)32-2)14(24)10-33-9-13(19(28)22-8-18(26)27)23-17(25)6-4-12(21)20(29)30/h3,5,7,10,12-13,33H,4,6,8-9,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t12-,13-/m0/s1
InChIKey: RZTBZJFXQSGYRQ-STQMWFEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.385COc1ccc(cc1OC)C(=O)C=[SH]C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)C(=O)/C=S/C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 12.01NC(C(O)=O)CCC(=O)NC(C(=O)NCC(O)=O)C\S=C\C(c1cc(OC)c(OC)cc1)=O
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)C(=O)C=SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Name:L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
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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