Chemical Components in the PDB

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DQP : Summary

Code

DQP

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.9.2 2-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid

Formula

C16 H9 Br5 Cl N O4

Formal charge

0

Molecular weight

714.22 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC 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)

IUPAC InChI key

QYSFXUVFRUYJCZ-UHFFFAOYSA-N
DQP

wwPDB Information

Atom count

36 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-15

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned