Chemical Components in the PDB

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7S6 : Summary

Code

7S6

One-letter code

X

Molecule name

(2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide

Formula

C34 H42 F N5 O4

Formal charge

0

Molecular weight

603.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)NC(=O)[CH]5C[CH](F)CN5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4)NC(=O)C5CC(CN5)F
Canonical SMILES CACTVS 3.385 CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)NC(=O)[C@@H]5C[C@H](F)CN5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4)NC(=O)[C@@H]5C[C@@H](CN5)F

IUPAC InChI

InChI=1S/C34H42FN5O4/c1-23(2)34(43)40-22-29(38-32(41)30-17-28(35)20-36-30)18-31(40)33(42)37-19-26-9-5-24(6-10-26)3-4-25-7-11-27(12-8-25)21-39-13-15-44-16-14-39/h5-12,23,28-31,36H,13-22H2,1-2H3,(H,37,42)(H,38,41)/t28-,29+,30-,31+/m0/s1

IUPAC InChI key

HYTBTNOBIMGVDD-XFBWMNOSSA-N
7S6

wwPDB Information

Atom count

86 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-24

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned