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DQP

Summary
Name:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
Formula:C16 H9 Br5 Cl N O4
Formal charge:0
Formula weight:714.22 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits1.9.22-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChIInChI1.03InChI=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)
InChIKeyInChI1.03QYSFXUVFRUYJCZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
SMILESCACTVS3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c(Br)c(Br)c2Br
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br

217705

PDB entries from 2024-03-27

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