Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2RI : Summary

Code

2RI

One-letter code

X

Molecule name

(2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide

Formula

C30 H26 F N3 O4

Formal charge

0

Molecular weight

511.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)C(=O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5ccccc5oc4c3)C(=O)[C@@H](C)O

IUPAC InChI

InChI=1S/C30H26FN3O4/c1-18(20-9-11-22(31)12-10-20)33-29(36)28(21-6-5-15-32-17-21)34(30(37)19(2)35)23-13-14-25-24-7-3-4-8-26(24)38-27(25)16-23/h3-19,28,35H,1-2H3,(H,33,36)/t18-,19+,28+/m0/s1

IUPAC InChI key

ZZPWEZVCHNBBBZ-DORSKGMSSA-N
2RI

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-09

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned