Chemical Components in the PDB

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3E1 : Summary

Code

3E1

One-letter code

X

Molecule name

N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide

Synonyms

acetaminophen dimer

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide
OpenEye OEToolkits 1.7.6 N-[3-(5-acetamido-2-oxidanyl-phenyl)-4-oxidanyl-phenyl]ethanamide

Formula

C16 H16 N2 O4

Formal charge

0

Molecular weight

300.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(c(O)cc1)c2cc(ccc2O)NC(=O)C)C
SMILES CACTVS 3.385 CC(=O)Nc1ccc(O)c(c1)c2cc(NC(C)=O)ccc2O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(c(c1)c2cc(ccc2O)NC(=O)C)O
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(O)c(c1)c2cc(NC(C)=O)ccc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(c(c1)c2cc(ccc2O)NC(=O)C)O

IUPAC InChI

InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)

IUPAC InChI key

PHJCCQZHFLRCAA-UHFFFAOYSA-N
3E1

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-04

Last modified at

2014-08-08

Status

Released

Obsoleted

Not Assigned