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BioLiP

PDB CCD ID: 3U8
Number of entries in BioLiP: 3
Chemical formula: C16 H17 Cl N2 O4
InChI: InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
InChIKey: YQQKFBDTNKJUPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(=O)CCc2[nH]ccn2)Cl)OCCCC(=O)O
ACDLabs 12.01O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
CACTVS 3.385OC(=O)CCCOc1ccc(cc1Cl)C(=O)CCc2[nH]ccn2
Name:4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
ZINC: ZINC000263621295
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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