Chemical Components in the PDB

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EVK : Summary

Code

EVK

One-letter code

X

Molecule name

4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide

Formula

C21 H22 Cl2 N4 O2

Formal charge

0

Molecular weight

433.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.6 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

IUPAC InChI key

KSERXGMCDHOLSS-LJQANCHMSA-N
EVK

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-25

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned