Chemical Components in the PDB

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8W0 : Summary

Code

8W0

One-letter code

X

Molecule name

propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate

Formula

C24 H32 N4 O3

Formal charge

0

Molecular weight

424.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOC(=O)N1CCN([CH](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2
SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(C(C1)C)C(=O)c2ccc3cc4c(nc3c2)CC(CC4)CN
Canonical SMILES CACTVS 3.385 CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4nc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c2ccc3cc4c(nc3c2)C[C@@H](CC4)CN

IUPAC InChI

InChI=1S/C24H32N4O3/c1-3-10-31-24(30)27-8-9-28(16(2)15-27)23(29)20-7-6-19-12-18-5-4-17(14-25)11-21(18)26-22(19)13-20/h6-7,12-13,16-17H,3-5,8-11,14-15,25H2,1-2H3/t16-,17+/m0/s1

IUPAC InChI key

SKXOWPNKAZGYJW-DLBZAZTESA-N
8W0

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned