Chemical Components in the PDB

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EC7 : Summary

Code

EC7

One-letter code

X

Molecule name

(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
OpenEye OEToolkits 2.0.6 ~{N}-(cyclopropylmethyl)-2-(methylamino)-~{N}-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]propanamide

Formula

C18 H35 N3 O

Formal charge

0

Molecular weight

309.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
SMILES CACTVS 3.385 CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC
Canonical SMILES CACTVS 3.385 CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)CC2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C)NC

IUPAC InChI

InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3

IUPAC InChI key

CNZYFGVSPPVSBV-UHFFFAOYSA-N
EC7

wwPDB Information

Atom count

57 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-21

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned