Chemical Components in the PDB

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9UG : Summary

Code

9UG

One-letter code

X

Molecule name

(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
OpenEye OEToolkits 2.0.6 (2~{R})-~{N},2,7-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

Formula

C12 H16 N2 O2

Formal charge

0

Molecular weight

220.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
SMILES CACTVS 3.385 CNC(=O)N1C[CH](C)Oc2cc(C)ccc12
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)OC(CN2C(=O)NC)C
Canonical SMILES CACTVS 3.385 CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C

IUPAC InChI

InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1

IUPAC InChI key

FWSAWLIRIYMUOD-SECBINFHSA-N
9UG

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-09

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned