Chemical Components in the PDB

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98 : Summary

Code

98

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C10 H12 N2 O

Formal charge

0

Molecular weight

176.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1Nc2c(NC(C1)=O)cccc2
SMILES CACTVS 3.385 C[CH]1CC(=O)Nc2ccccc2N1
SMILES OpenEye OEToolkits 1.9.2 CC1CC(=O)Nc2ccccc2N1
Canonical SMILES CACTVS 3.385 C[C@@H]1CC(=O)Nc2ccccc2N1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1CC(=O)Nc2ccccc2N1

IUPAC InChI

InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

IUPAC InChI key

BBPWQLMHOSRDMA-SSDOTTSWSA-N
98

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-12

Last modified at

2016-04-15

Status

Released

Obsoleted

Not Assigned