Chemical Components in the PDB

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QI1 : Summary

Code

QI1

One-letter code

X

Molecule name

4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
OpenEye OEToolkits 1.7.0 4-[bis[(4-chlorophenyl)methyl]amino]-N-hydroxy-butanamide

Formula

C18 H20 Cl2 N2 O2

Formal charge

0

Molecular weight

367.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
SMILES CACTVS 3.370 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl
Canonical SMILES CACTVS 3.370 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl

IUPAC InChI

InChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)

IUPAC InChI key

DFRQCUSEVBJDPJ-UHFFFAOYSA-N
QI1

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned