Chemical Components in the PDB

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EZ8 : Summary

Code

EZ8

One-letter code

X

Molecule name

[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium

Formula

C35 H48 Cl N6 O10

Formal charge

1

Molecular weight

748.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+]Cc1cn(nn1)[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3C[CH]([CH](C[CH]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)C2CC(C(CC2C(=O)NCc3ccc(cc3)CO)OC4C(C(C(C(O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO
Canonical SMILES CACTVS 3.385 [NH3+]Cc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CNC(=O)[C@H]2C[C@@H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO

IUPAC InChI

InChI=1S/C35H47ClN6O10/c36-9-10-50-27-11-25(33(48)38-14-20-1-5-22(17-43)6-2-20)26(34(49)39-15-21-3-7-23(18-44)8-4-21)12-28(27)51-35-30(42-16-24(13-37)40-41-42)32(47)31(46)29(19-45)52-35/h1-8,16,25-32,35,43-47H,9-15,17-19,37H2,(H,38,48)(H,39,49)/p+1/t25-,26-,27-,28-,29+,30-,31+,32+,35-/m0/s1

IUPAC InChI key

BYGZQFCUFRSCML-RWSQSUCKSA-O
EZ8

wwPDB Information

Atom count

100 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-10

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned