Chemical Components in the PDB

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OZ1 : Summary

Code

OZ1

One-letter code

X

Molecule name

4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-6-(6-oxidanylhexyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

Formula

C22 H24 F2 N4 O4

Formal charge

0

Molecular weight

446.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(CNC(=O)C2=C(N)c1cc(CCCCCCO)cnc1N(C2=O)O)c(F)cc3F
SMILES CACTVS 3.385 NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCCO)N
Canonical SMILES CACTVS 3.385 NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCCO)N

IUPAC InChI

InChI=1S/C22H24F2N4O4/c23-15-7-6-14(17(24)10-15)12-27-21(30)18-19(25)16-9-13(5-3-1-2-4-8-29)11-26-20(16)28(32)22(18)31/h6-7,9-11,29,32H,1-5,8,12,25H2,(H,27,30)

IUPAC InChI key

YZHRHLDMVJVVOL-UHFFFAOYSA-N
OZ1

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-19

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned