Chemical Components in the PDB

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ZYN : Summary

Code

ZYN

One-letter code

X

Molecule name

6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-(propan-2-yl)-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
OpenEye OEToolkits 1.7.0 6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

Formula

C21 H23 Cl F N3 O4

Formal charge

0

Molecular weight

435.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)CN3C(=O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C)C
SMILES CACTVS 3.370 CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
SMILES OpenEye OEToolkits 1.7.0 CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C
Canonical SMILES CACTVS 3.370 CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C

IUPAC InChI

InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3

IUPAC InChI key

HFCJYZIWLQSWGP-UHFFFAOYSA-N
ZYN

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned