Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YTT : Summary

Code

YTT

One-letter code

X

Molecule name

(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
OpenEye OEToolkits 1.5.0 (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Formula

C18 H18 N2 O4

Formal charge

0

Molecular weight

326.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3
SMILES CACTVS 3.341 Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

IUPAC InChI key

NGPCLOGFGKJCBP-HOTGVXAUSA-N
YTT

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned