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BioLiP

PDB CCD ID: QMH
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N O4
InChI: InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKey: ICRSRJPPVADSGE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O
CACTVS 3.385CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
CACTVS 3.385CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O
Name:(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
ChEMBL: CHEMBL4741141
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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