Chemical Components in the PDB

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C29 : Summary

Code

C29

One-letter code

X

Molecule name

4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
OpenEye OEToolkits 1.7.6 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

Formula

C10 H11 N O3

Formal charge

0

Molecular weight

193.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc1c(OCCN1C)c2
SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O
Canonical SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)

IUPAC InChI key

XWYHWMDBIRZPFG-UHFFFAOYSA-N
C29

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned