Chemical Components in the PDB

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0KQ : Summary

Code

0KQ

One-letter code

X

Molecule name

(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
OpenEye OEToolkits 1.7.6 (5R)-2-azanylidene-5-[3-(5-chloranylpyridin-3-yl)phenyl]-5-cyclopropyl-3-methyl-imidazolidin-4-one

Formula

C18 H17 Cl N4 O

Formal charge

0

Molecular weight

340.807 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C
SMILES CACTVS 3.370 CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
Canonical SMILES CACTVS 3.370 CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4

IUPAC InChI

InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1

IUPAC InChI key

SZDQNTKTWBPIBH-GOSISDBHSA-N
0KQ

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-06

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned