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BioLiP

PDB CCD ID: 0GR
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N3 O5
InChI: InChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKey: ULCATSBNAQXWKO-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3
CACTVS 3.370CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
Name:N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan

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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