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BioLiP

PDB CCD ID: 1WW
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl I N O4
InChI: InChI=1S/C16H13ClINO4/c17-11-3-6-13(14(7-11)23-9-15(20)21)16(22)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKey: UQSRSOSZBNAGEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2
ACDLabs 12.01O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)I
Name:{5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
ZINC: ZINC000096174856
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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