Chemical Components in the PDB

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3KO : Summary

Code

3KO

One-letter code

X

Molecule name

(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
OpenEye OEToolkits 1.7.6 (5R)-2-azanylidene-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylethanoyl)pyrrolidin-3-yl]methyl]-3-methyl-imidazolidin-4-one

Formula

C24 H40 N4 O2

Formal charge

0

Molecular weight

416.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
SMILES CACTVS 3.385 CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O
SMILES OpenEye OEToolkits 1.7.6 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4
Canonical SMILES CACTVS 3.385 CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4

IUPAC InChI

InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1

IUPAC InChI key

ZROUWOKUKKGJPH-HYBUGGRVSA-N
3KO

wwPDB Information

Atom count

70 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-05

Last modified at

2020-06-27

Status

Released

Obsoleted

Not Assigned