Chemical Components in the PDB

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1W1 : Summary

Code

1W1

One-letter code

X

Molecule name

2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
OpenEye OEToolkits 1.7.6 2-[(3aR,7aR)-2-azanyl-7a-[2,4-bis(fluoranyl)phenyl]-3a,4,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]pyridine-3-carbonitrile

Formula

C18 H15 F2 N5 O

Formal charge

0

Molecular weight

355.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N
SMILES CACTVS 3.385 NC1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CCC3(C(C2)OC(=N3)N)c4ccc(cc4F)F)C#N
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CC[C@]3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N

IUPAC InChI

InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1

IUPAC InChI key

RDCJBIHDYIOWEV-CRAIPNDOSA-N
1W1

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-25

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned