Chemical Components in the PDB

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0NF : Summary

Code

0NF

One-letter code

X

Molecule name

(2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
OpenEye OEToolkits 1.7.0 (2S)-N-[3-(2-azanylpropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

Formula

C29 H29 F3 N4 O3

Formal charge

0

Molecular weight

538.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(cc(c1)NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC5)C(N)(C)C
SMILES CACTVS 3.370 CC(C)(N)c1cc(NC(=O)[CH]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N
Canonical SMILES CACTVS 3.370 CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N

IUPAC InChI

InChI=1S/C29H29F3N4O3/c1-28(2,33)19-13-20(29(30,31)32)15-21(14-19)35-27(38)17-4-3-16-5-6-22(12-18(16)11-17)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h5-6,9-10,12-15,17H,3-4,7-8,11,33H2,1-2H3,(H,35,38)(H,34,36,37)/t17-/m0/s1

IUPAC InChI key

NHVJQLRLGGPUJY-KRWDZBQOSA-N
0NF

wwPDB Information

Atom count

68 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned