Chemical Components in the PDB

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B5S : Summary

Code

B5S

One-letter code

X

Molecule name

3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
OpenEye OEToolkits 1.7.6 3-[5-[(3-methoxy-5-oxidanyl-phenyl)amino]-2-(phenylcarbamoyl)phenoxy]propylazanium

Formula

C23 H26 N3 O4

Formal charge

1

Molecular weight

408.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
SMILES CACTVS 3.385 COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
Canonical SMILES CACTVS 3.385 COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3

IUPAC InChI

InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1

IUPAC InChI key

TUABKEMVLJKHPG-UHFFFAOYSA-O
B5S

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-21

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned