Chemical Components in the PDB

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15S : Summary

Code

15S

One-letter code

X

Molecule name

N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

Formula

C27 H29 F N4 O3

Formal charge

0

Molecular weight

476.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(cccc3C(=O)NC2)CC4)C)CC5
SMILES CACTVS 3.370 C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[CH]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4C3CNC5=O
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4[C@@H]3CNC5=O

IUPAC InChI

InChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1

IUPAC InChI key

GXUDQLGOCXKORM-SBUREZEXSA-N
15S

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-16

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned