Chemical Components in the PDB

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O7P : Summary

Code

O7P

One-letter code

X

Molecule name

2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
OpenEye OEToolkits 2.0.7 2-methyl-4-[4-[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]phenoxy]benzenecarbonitrile

Formula

C21 H21 N3 O3

Formal charge

0

Molecular weight

363.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
SMILES CACTVS 3.385 CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C

IUPAC InChI

InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3

IUPAC InChI key

WFOOODRZHBDNTB-UHFFFAOYSA-N
O7P

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-17

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned