Chemical Components in the PDB

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8EH : Summary

Code

8EH

One-letter code

X

Molecule name

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide

Formula

C24 H27 N7 O5 S

Formal charge

0

Molecular weight

525.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](O)c3ncc(C)cn3)nnc2c4cccc(C)n4
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c4ncc(cn4)C)O
Canonical SMILES CACTVS 3.385 COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(cn4)C)O

IUPAC InChI

InChI=1S/C24H27N7O5S/c1-14-12-25-22(26-13-14)21(32)16(3)37(33,34)30-24-29-28-23(17-9-6-8-15(2)27-17)31(24)20-18(35-4)10-7-11-19(20)36-5/h6-13,16,21,32H,1-5H3,(H,29,30)/t16-,21-/m0/s1

IUPAC InChI key

HNGYVRSMVVCWGF-KKSFZXQISA-N
8EH

wwPDB Information

Atom count

64 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-09

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned