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BioLiP

PDB CCD ID: EEC
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N4 O8
InChI: InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKey: LIIRZRQVACDFBI-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
Name:N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide
ChEMBL: CHEMBL1232489
ZINC: ZINC000058660930
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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