Chemical Components in the PDB

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5P4 : Summary

Code

5P4

One-letter code

X

Molecule name

propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

Formula

C20 H24 N2 O4

Formal charge

0

Molecular weight

356.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
SMILES OpenEye OEToolkits 2.0.4 CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
Canonical SMILES CACTVS 3.385 CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C

IUPAC InChI

InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1

IUPAC InChI key

OZBRAEGGHPSXJE-SUMWQHHRSA-N
5P4

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-03

Last modified at

2016-11-11

Status

Released

Obsoleted

Not Assigned