Chemical Components in the PDB

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U7R : Summary

Code

U7R

One-letter code

X

Molecule name

(4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.7 6-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]-4-(2-methoxy-5-methylsulfonyl-phenyl)-2-methyl-isoquinolin-1-one

Formula

C22 H21 F N4 O4 S

Formal charge

0

Molecular weight

456.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OC)S(C)(=O)=O)c2c1
SMILES CACTVS 3.385 COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1C2=CN(C)C(=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C

IUPAC InChI

InChI=1S/C22H21FN4O4S/c1-26-12-19(18-11-15(32(3,29)30)5-7-21(18)31-2)17-10-14(4-6-16(17)22(26)28)20-13-27(9-8-23)25-24-20/h4-7,10-13H,8-9H2,1-3H3

IUPAC InChI key

UPJSJOPWDGOEFC-UHFFFAOYSA-N
U7R

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-10

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned