Chemical Components in the PDB

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JRQ : Summary

Code

JRQ

One-letter code

X

Molecule name

ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Formula

C16 H22 N2 O3

Formal charge

0

Molecular weight

290.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C
Canonical SMILES CACTVS 3.385 CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C

IUPAC InChI

InChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-8-9-18(14)11-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1

IUPAC InChI key

DPGLMZMGVNDMDP-CQSZACIVSA-N
JRQ

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-22

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned