Chemical Components in the PDB

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WDC : Summary

Code

WDC

One-letter code

X

Molecule name

2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol
OpenEye OEToolkits 2.0.7 2-[(5-azanyl-2-chloranyl-phenyl)methyl-methyl-amino]ethanol

Formula

C10 H15 Cl N2 O

Formal charge

0

Molecular weight

214.692 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(N)cc1CN(C)CCO
SMILES CACTVS 3.385 CN(CCO)Cc1cc(N)ccc1Cl
SMILES OpenEye OEToolkits 2.0.7 CN(CCO)Cc1cc(ccc1Cl)N
Canonical SMILES CACTVS 3.385 CN(CCO)Cc1cc(N)ccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCO)Cc1cc(ccc1Cl)N

IUPAC InChI

InChI=1S/C10H15ClN2O/c1-13(4-5-14)7-8-6-9(12)2-3-10(8)11/h2-3,6,14H,4-5,7,12H2,1H3

IUPAC InChI key

IYAVXYPOCJIRMT-UHFFFAOYSA-N
WDC

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned