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BioLiP

PDB CCD ID: DQP
Number of entries in BioLiP: 1
Chemical formula: C16 H9 Br5 Cl N O4
InChI: InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
InChIKey: QYSFXUVFRUYJCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
ACDLabs 12.01Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br
Name:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
ChEMBL: CHEMBL4092708
ZINC: ZINC000584905552
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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