Chemical Components in the PDB

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R2H : Summary

Code

R2H

One-letter code

X

Molecule name

3-fluoro dicyclotyrosine

Systematic names

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

Formula

C18 H17 F N2 O4

Formal charge

0

Molecular weight

344.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)F)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)F)O)O

IUPAC InChI

InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1

IUPAC InChI key

BWLHGYWAFIMGJI-GJZGRUSLSA-N
R2H

wwPDB Information

Atom count

42 (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