Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1W0 : Summary

Code

1W0

One-letter code

X

Molecule name

(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
OpenEye OEToolkits 1.7.6 (3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine

Formula

C16 H16 N4 O2

Formal charge

0

Molecular weight

296.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
SMILES CACTVS 3.385 NC1=N[C]2(CCOC[CH]2O1)c3cccc(c3)c4cncnc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C23CCOCC2OC(=N3)N)c4cncnc4
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[C@]23CCOC[C@H]2OC(=N3)N)c4cncnc4

IUPAC InChI

InChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1

IUPAC InChI key

QBOAOWFKBWILHE-GDBMZVCRSA-N
1W0

wwPDB Information

Atom count

38 (22 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