Chemical Components in the PDB

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USP : Summary

Code

USP

One-letter code

X

Molecule name

(2R)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol
OpenEye OEToolkits 2.0.7 (2~{R})-6-azanyl-3-methyl-2~{H}-1,3-benzoxazol-2-ol

Formula

C8 H10 N2 O2

Formal charge

0

Molecular weight

166.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc2c(c1)OC(O)N2C)N
SMILES CACTVS 3.385 CN1[CH](O)Oc2cc(N)ccc12
SMILES OpenEye OEToolkits 2.0.7 CN1c2ccc(cc2OC1O)N
Canonical SMILES CACTVS 3.385 CN1[C@H](O)Oc2cc(N)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccc(cc2O[C@H]1O)N

IUPAC InChI

InChI=1S/C8H10N2O2/c1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2-4,8,11H,9H2,1H3/t8-/m1/s1

IUPAC InChI key

SFDSWFBFHNEOAA-MRVPVSSYSA-N
USP

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-29

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned