Chemical Components in the PDB

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JBH : Summary

Code

JBH

One-letter code

X

Molecule name

3,4-dihydroquinazolin-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,4-dihydroquinazolin-4-ol

Formula

C8 H8 N2 O

Formal charge

0

Molecular weight

148.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1NC=Nc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(NC=N2)O
Canonical SMILES CACTVS 3.385 O[C@H]1NC=Nc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(NC=N2)O

IUPAC InChI

InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)/t8-/m1/s1

IUPAC InChI key

RFXUVQZRJWPTLS-MRVPVSSYSA-N
JBH

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned