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A1AIY : Summary

Code

A1AIY

One-letter code

X

Molecule name

(8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide
OpenEye OEToolkits 2.0.7 (8~{R})-8-[4-(trifluoromethyl)phenyl]-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-6,8-dihydro-5~{H}-1,7-naphthyridine-7-carboxamide

Formula

C19 H17 F6 N3 O

Formal charge

0

Molecular weight

417.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C1c2ncccc2CCN1C(=O)NC(C)C(F)(F)F
SMILES CACTVS 3.385 C[CH](NC(=O)N1CCc2cccnc2[CH]1c3ccc(cc3)C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(C(F)(F)F)NC(=O)N1CCc2cccnc2C1c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(F)(F)F)NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H17F6N3O/c1-11(18(20,21)22)27-17(29)28-10-8-12-3-2-9-26-15(12)16(28)13-4-6-14(7-5-13)19(23,24)25/h2-7,9,11,16H,8,10H2,1H3,(H,27,29)/t11-,16+/m0/s1

IUPAC InChI key

DDBWYSSPWMXBIY-MEDUHNTESA-N
A1AIY

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-26

Last modified at

2024-08-16

Status

Released

Obsoleted

Not Assigned