Chemical Components in the PDB

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KE2 : Summary

Code

KE2

One-letter code

X

Molecule name

(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione

Formula

C19 H20 N2 O4

Formal charge

0

Molecular weight

340.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
Canonical SMILES CACTVS 3.385 Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O

IUPAC InChI

InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1

IUPAC InChI key

YBIHVNADQSTKMY-HOTGVXAUSA-N
KE2

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-15

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned