Chemical Components in the PDB

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QFD : Summary

Code

QFD

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
OpenEye OEToolkits 2.0.7 (3~{S},6~{S})-3-[[4-(hydroxymethyloxy)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Formula

C19 H20 N2 O5

Formal charge

0

Molecular weight

356.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)OCO
SMILES CACTVS 3.385 OCOc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)OCO)O
Canonical SMILES CACTVS 3.385 OCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)OCO)O

IUPAC InChI

InChI=1S/C19H20N2O5/c22-11-26-15-7-3-13(4-8-15)10-17-19(25)20-16(18(24)21-17)9-12-1-5-14(23)6-2-12/h1-8,16-17,22-23H,9-11H2,(H,20,25)(H,21,24)/t16-,17-/m0/s1

IUPAC InChI key

XYLVFIWANSQWOX-IRXDYDNUSA-N
QFD

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-21

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned