Chemical Components in the PDB

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6EE : Summary

Code

6EE

One-letter code

X

Molecule name

(betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
OpenEye OEToolkits 2.0.4 [(3~{S},6~{R})-6-[2-[3-[[(2~{S},3~{S})-2-azanyl-3-[3,5-bis(fluoranyl)phenyl]-3-(4-chlorophenyl)propanoyl]amino]-5-fluoranyl-pyridin-4-yl]ethyl]morpholin-3-yl]methyl ~{N}-[2,2,2-tris(fluoranyl)ethyl]carbamate

Formula

C30 H30 Cl F6 N5 O4

Formal charge

0

Molecular weight

674.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F
SMILES CACTVS 3.385 N[CH]([CH](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl
Canonical SMILES CACTVS 3.385 N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)Nc3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F)F)N)Cl

IUPAC InChI

InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1

IUPAC InChI key

OUUHZXOSBUCFJO-ZKBLBJRCSA-N
6EE

wwPDB Information

Atom count

76 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-22

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned