Chemical Components in the PDB

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A8Q : Summary

Code

A8Q

One-letter code

X

Molecule name

[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

Formula

C16 H19 Cl N

Formal charge

1

Molecular weight

260.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]
Canonical SMILES CACTVS 3.385 CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]

IUPAC InChI

InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1

IUPAC InChI key

XAFZSQVXSGXDQY-UHFFFAOYSA-O
A8Q

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-17

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned