Chemical Components in the PDB

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EGH : Summary

Code

EGH

One-letter code

X

Molecule name

(4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

Formula

C18 H17 Br F N O4

Formal charge

0

Molecular weight

410.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(c(c1OC)OC)C(CC(=O)N2)c3cc(ccc3F)Br
Canonical SMILES CACTVS 3.385 COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(ccc3F)Br

IUPAC InChI

InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1

IUPAC InChI key

PWBKGPVHXOKOOE-NSHDSACASA-N
EGH

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-18

Last modified at

2020-01-03

Status

Released

Obsoleted

Not Assigned