Chemical Components in the PDB

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HZK : Summary

Code

HZK

One-letter code

X

Molecule name

(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide

Formula

C21 H19 Cl F N3 O4

Formal charge

0

Molecular weight

431.845 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1N3CCC(C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2
Canonical SMILES CACTVS 3.385 O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2

IUPAC InChI

InChI=1S/C21H19ClFN3O4/c22-14-7-12(8-15(23)10-14)11-24-19(28)21(30)5-6-26(20(21)29)16-2-3-17-13(9-16)1-4-18(27)25-17/h2-3,7-10,30H,1,4-6,11H2,(H,24,28)(H,25,27)/t21-/m0/s1

IUPAC InChI key

RMWSKRBLJAUOOY-NRFANRHFSA-N
HZK

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-08

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned