Chemical Components in the PDB

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BN5 : Summary

Code

BN5

One-letter code

X

Molecule name

5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid
OpenEye OEToolkits 1.5.0 5-[3-[(2,4-dichlorophenyl)carbonylcarbamoylamino]-2-methyl-phenoxy]pentanoic acid

Formula

C20 H20 Cl2 N2 O5

Formal charge

0

Molecular weight

439.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2cccc(OCCCCC(=O)O)c2C
SMILES CACTVS 3.341 Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl
Canonical SMILES CACTVS 3.341 Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

IUPAC InChI

InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

IUPAC InChI key

NJJIFGCFUDDBSP-UHFFFAOYSA-N
BN5

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned