Chemical Components in the PDB

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4G1 : Summary

Code

4G1

One-letter code

X

Molecule name

N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[1-[[(3-methylphenyl)carbonylamino]methyl]cyclopentyl]-2,1-benzoxazole-4-carboxamide

Formula

C22 H23 N3 O3

Formal charge

0

Molecular weight

377.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1)C)C(=O)NCC2(CCCC2)NC(c4cccc3c4con3)=O
SMILES CACTVS 3.385 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4

IUPAC InChI

InChI=1S/C22H23N3O3/c1-15-6-4-7-16(12-15)20(26)23-14-22(10-2-3-11-22)24-21(27)17-8-5-9-19-18(17)13-28-25-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,26)(H,24,27)

IUPAC InChI key

MHXAYWIKTBXLMI-UHFFFAOYSA-N
4G1

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned