Chemical Components in the PDB

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4HV : Summary

Code

4HV

One-letter code

X

Molecule name

N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[(2R)-1-(3-cyanophenyl)-3-oxidanyl-propan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

Formula

C23 H22 N2 O5

Formal charge

0

Molecular weight

406.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
SMILES CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO
Canonical SMILES CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO

IUPAC InChI

InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1

IUPAC InChI key

WYLRQKDQMNFNCH-LJQANCHMSA-N
4HV

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-14

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned