Chemical Components in the PDB

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N6B : Summary

Code

N6B

One-letter code

X

Molecule name

4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide

Formula

C26 H22 F4 N4 O5

Formal charge

0

Molecular weight

546.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](CNC(=O)c2ccc(F)c3ccccc23)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(ccc2F)C(=O)NCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](CNC(=O)c2ccc(F)c3ccccc23)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(ccc2F)C(=O)NC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

IUPAC InChI

InChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1

IUPAC InChI key

UVZZHSXMYYDTDY-LKWPAVRVSA-N
N6B

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-13

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned