Chemical Components in the PDB

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HBO : Summary

Code

HBO

One-letter code

X

Molecule name

2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.5.0 (2R)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one

Formula

C9 H9 N O5

Formal charge

0

Molecular weight

211.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(O)c2c(OC1O)cc(OC)cc2
SMILES CACTVS 3.341 COc1ccc2N(O)C(=O)[CH](O)Oc2c1
SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(c1)OC(C(=O)N2O)O
Canonical SMILES CACTVS 3.341 COc1ccc2N(O)C(=O)[C@H](O)Oc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(c1)O[C@H](C(=O)N2O)O

IUPAC InChI

InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

IUPAC InChI key

GDNZNIJPBQATCZ-SECBINFHSA-N
HBO

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned