Chemical Components in the PDB

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QYV : Summary

Code

QYV

One-letter code

X

Molecule name

4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[2-[2,4-bis(fluoranyl)phenoxy]-5-methylsulfonyl-phenyl]-~{N}-ethyl-6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide

Formula

C24 H21 F2 N3 O5 S

Formal charge

0

Molecular weight

501.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1S(C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=O)Oc4c(cc(cc4)F)F
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4ccc(cc4F)F)S(=O)(=O)C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4ccc(cc4F)F)S(=O)(=O)C)C

IUPAC InChI

InChI=1S/C24H21F2N3O5S/c1-4-27-23(30)19-11-16-17(12-29(2)24(31)22(16)28-19)15-10-14(35(3,32)33)6-8-20(15)34-21-7-5-13(25)9-18(21)26/h5-12,28H,4H2,1-3H3,(H,27,30)

IUPAC InChI key

GLPRVXBSUHOVMP-UHFFFAOYSA-N
QYV

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-15

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned