Chemical Components in the PDB

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CQY : Summary

Code

CQY

One-letter code

X

Molecule name

(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
OpenEye OEToolkits 2.0.6 (3-ethoxythiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-yl-phenyl)piperazin-1-yl]methanone

Formula

C21 H26 N4 O4 S

Formal charge

0

Molecular weight

430.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O
SMILES CACTVS 3.385 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3

IUPAC InChI key

LAYJOGOQGVGOCO-UHFFFAOYSA-N
CQY

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-02

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned