Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

URW : Summary

Code

URW

One-letter code

X

Molecule name

2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide

Formula

C26 H24 F2 N6 O5

Formal charge

0

Molecular weight

538.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N
Canonical SMILES CACTVS 3.385 CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N

IUPAC InChI

InChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1

IUPAC InChI key

QTSQRRSNHSLXPH-CQSZACIVSA-N
URW

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-10

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned