Chemical Components in the PDB

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2NJ : Summary

Code

2NJ

One-letter code

X

Molecule name

(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits 1.9.2 (2S)-5-methyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

Formula

C16 H16 N2 O

Formal charge

0

Molecular weight

252.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N(c1ccccc1NC(c2ccccc2)C3)C
SMILES CACTVS 3.385 CN1C(=O)C[CH](Nc2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CN1c2ccccc2NC(CC1=O)c3ccccc3
Canonical SMILES CACTVS 3.385 CN1C(=O)C[C@H](Nc2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1c2ccccc2N[C@@H](CC1=O)c3ccccc3

IUPAC InChI

InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1

IUPAC InChI key

FHOSJKIPIAZPJP-AWEZNQCLSA-N
2NJ

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned