Chemical Components in the PDB

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11K : Summary

Code

11K

One-letter code

X

Molecule name

N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}acetamide
OpenEye OEToolkits 1.7.2 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamide

Formula

C20 H26 N4 O2

Formal charge

0

Molecular weight

354.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4
SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4
Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4

IUPAC InChI

InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)

IUPAC InChI key

RBPFQBARVLHLER-UHFFFAOYSA-N
11K

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-05

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned