Chemical Components in the PDB

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1W2 : Summary

Code

1W2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
OpenEye OEToolkits 1.7.6 2-[(3aS,7aR)-2-azanyl-3a-[2,4-bis(fluoranyl)phenyl]-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-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 N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F
SMILES CACTVS 3.385 NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N

IUPAC InChI

InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(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

UKQSZNNDBLMQNX-CRAIPNDOSA-N
1W2

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