Chemical Components in the PDB

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E6Z : Summary

Code

E6Z

One-letter code

X

Molecule name

3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide

Formula

C25 H29 N3 O3

Formal charge

0

Molecular weight

419.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4

IUPAC InChI

InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1

IUPAC InChI key

YALZXZYFCQHHIY-LEWJYISDSA-N
E6Z

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-22

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned