Chemical Components in the PDB

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FFZ : Summary

Code

FFZ

One-letter code

X

Molecule name

3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide
OpenEye OEToolkits 2.0.7 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(phenylmethyl)prop-2-ynamide

Formula

C28 H29 N3 O3

Formal charge

0

Molecular weight

455.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4
SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
SMILES OpenEye OEToolkits 2.0.7 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC

IUPAC InChI

InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1

IUPAC InChI key

CNKULZYKNGMIIR-BJKOFHAPSA-N
FFZ

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-27

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned