Chemical Components in the PDB

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9NM : Summary

Code

9NM

One-letter code

X

Molecule name

(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
OpenEye OEToolkits 2.0.6 (~{E})-~{N}-cyclohexyl-~{N}-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide

Formula

C22 H29 F N2 O2

Formal charge

0

Molecular weight

372.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3
SMILES CACTVS 3.385 Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F

IUPAC InChI

InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+

IUPAC InChI key

GUDFNCYAKAJWRN-DTQAZKPQSA-N
9NM

wwPDB Information

Atom count

56 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned