Chemical Components in the PDB

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7MJ : Summary

Code

7MJ

One-letter code

X

Molecule name

3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide

Formula

C20 H19 N5 O3

Formal charge

0

Molecular weight

377.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)Cc4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4
SMILES CACTVS 3.385 CN1C(=O)[CH](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
Canonical SMILES CACTVS 3.385 CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4

IUPAC InChI

InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1

IUPAC InChI key

LYPAFUINURXJSG-AWEZNQCLSA-N
7MJ

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-16

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned