Chemical Components in the PDB

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K92 : Summary

Code

K92

One-letter code

X

Molecule name

5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide

Formula

C16 H17 N5 S

Formal charge

0

Molecular weight

311.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCn1cncc1c2sc(cc2c3ccccc3)C(N)=N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(sc2c3cncn3CCN)C(=N)N
Canonical SMILES CACTVS 3.385 NCCn1cncc1c2sc(cc2c3ccccc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1cc(c(s1)c2cncn2CCN)c3ccccc3)\N

IUPAC InChI

InChI=1S/C16H17N5S/c17-6-7-21-10-20-9-13(21)15-12(8-14(22-15)16(18)19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17H2,(H3,18,19)

IUPAC InChI key

NTJUXVTZPMWWMS-UHFFFAOYSA-N
K92

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-06

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned