Chemical Components in the PDB

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CZT : Summary

Code

CZT

One-letter code

X

Molecule name

(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol

Formula

C22 H34 N2 O5

Formal charge

0

Molecular weight

406.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
SMILES OpenEye OEToolkits 2.0.6 CC1CN(CC(O1)C)CC(CON=Cc2ccc(c(c2)OC3CCCC3)OC)O
Canonical SMILES CACTVS 3.385 COc1ccc(\C=N\OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN(C[C@@H](O1)C)C[C@H](CO/N=C/c2ccc(c(c2)OC3CCCC3)OC)O

IUPAC InChI

InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1

IUPAC InChI key

QBFMCJASXXCKML-QJCGALALSA-N
CZT

wwPDB Information

Atom count

63 (29 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

2018-05-11

Status

Released

Obsoleted

Not Assigned