Chemical Components in the PDB

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CXQ : Summary

Code

CXQ

One-letter code

X

Molecule name

benztropine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane

Formula

C21 H25 N O

Formal charge

0

Molecular weight

307.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

IUPAC InChI key

GIJXKZJWITVLHI-PMOLBWCYSA-N
CXQ

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-13

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned