Chemical Components in the PDB

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9X0 : Summary

Code

9X0

One-letter code

X

Molecule name

N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(cyclohexylmethyl)-4-oxidanylidene-chromene-2-carboxamide

Formula

C17 H19 N O3

Formal charge

0

Molecular weight

285.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3
SMILES CACTVS 3.385 O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3
Canonical SMILES CACTVS 3.385 O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3

IUPAC InChI

InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)

IUPAC InChI key

ZNVNVRHEGZKDAE-UHFFFAOYSA-N
9X0

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned