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BioLiP

PDB CCD ID: A1BH7
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N2 O4
InChI: InChI=1S/C16H18N2O4/c1-11-9-14(18-22-11)16(20)17-13-7-3-5-12(10-13)6-4-8-15(19)21-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,17,20)
InChIKey: QXRDFNLRULOJRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cc1cc(no1)C(=O)Nc1cc(CCCC(=O)OC)ccc1
OpenEye OEToolkits 3.1.0.0Cc1cc(no1)C(=O)Nc2cccc(c2)CCCC(=O)OC
CACTVS 3.385COC(=O)CCCc1cccc(NC(=O)c2cc(C)on2)c1
Name:methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate
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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