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BioLiP

PDB CCD ID: VUB
Number of entries in BioLiP: 0
Chemical formula: C17 H21 N3 O4
InChI: InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,10,18,21,24H,7-9H2,1-2H3,(H,22,23)/b18-13-
InChIKey: OCWUNMVDAKROFH-AQTBWJFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O
CACTVS 3.385CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(=N)c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O
Name:2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid
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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