Chemical Components in the PDB

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95T : Summary

Code

95T

One-letter code

X

Molecule name

5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-carboxamide

Formula

C19 H16 Cl N O4

Formal charge

0

Molecular weight

357.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1)OC)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1)OC)NC(=O)c2ccc(o2)c3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)

IUPAC InChI key

VHKBTPQDHDSBSP-UHFFFAOYSA-N
95T

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-04

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned