Chemical Components in the PDB

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HLR : Summary

Code

HLR

One-letter code

X

Molecule name

1,2-benzoxazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2-benzoxazol-3-amine
OpenEye OEToolkits 1.7.6 1,2-benzoxazol-3-amine

Formula

C7 H6 N2 O

Formal charge

0

Molecular weight

134.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2oc1ccccc1c2N
SMILES CACTVS 3.385 Nc1noc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(no2)N
Canonical SMILES CACTVS 3.385 Nc1noc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(no2)N

IUPAC InChI

InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)

IUPAC InChI key

NLMVYUBGWZWUGB-UHFFFAOYSA-N
HLR

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-23

Last modified at

2014-04-15

Status

Released

Obsoleted

Not Assigned