Chemical Components in the PDB

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382 : Summary

Code

382

One-letter code

X

Molecule name

(R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE

Synonyms

N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine
OpenEye OEToolkits 1.5.0 N-[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

Formula

C22 H23 F2 N7 O

Formal charge

0

Molecular weight

439.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4
SMILES CACTVS 3.341 FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[CH]5CCCCN5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5
Canonical SMILES CACTVS 3.341 FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5cncn5

IUPAC InChI

InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

IUPAC InChI key

VYJOAYZRCNHDNG-GOSISDBHSA-N
382

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-28

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned