Chemical Components in the PDB

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13W : Summary

Code

13W

One-letter code

X

Molecule name

3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits 1.7.6 3-[5-[(4S)-2-azanylidene-1,4-dimethyl-6-oxidanylidene-1,3-diazinan-4-yl]thiophen-3-yl]benzenecarbonitrile

Formula

C17 H16 N4 O S

Formal charge

0

Molecular weight

324.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C
SMILES CACTVS 3.370 CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)N(C(=N)N1)C)c2cc(cs2)c3cccc(c3)C#N
Canonical SMILES CACTVS 3.370 CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@](CC(=O)N1C)(C)c2cc(cs2)c3cccc(c3)C#N

IUPAC InChI

InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1

IUPAC InChI key

MLNWGLXMDFUREO-KRWDZBQOSA-N
13W

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-04

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned