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BioLiP

PDB CCD ID: W8X
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Br Cl N O4
InChI: InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKey: PAOIFRPAIJVWIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2
ACDLabs 12.01Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br
Name:{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
ChEMBL: CHEMBL4128992
ZINC: ZINC000096174853
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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