DQP

{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid

Created:	2015-01-15
Last modified:	2016-10-12

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1 entries where DQP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of DQP

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Chemical Component Summary
Name	{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid
Formula	C₁₆ H₉ Br₅ Cl N O₄
Molecular Weight	714.22
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br
Canonical SMILES	CACTVS	3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br
InChI	InChI	1.03	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	InChI	1.03	QYSFXUVFRUYJCZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4092708
PubChem	122174240
ChEMBL	CHEMBL4092708

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.