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



JBH : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -1.192 1.396 -0.313
2 O01 O O1 N N N 0 1.75 1.487 0.964
3 C02 C C2 R N N 0 1.285 0.992 -0.294
4 N03 N N1 N N N 0 2.102 -0.16 -0.709
5 C04 C C3 N N N 0 1.86 -1.379 -0.131
6 N05 N N2 N N N 0 0.663 -1.696 0.266
7 C06 C C4 N Y N 0 -0.385 -0.828 0.118
8 C07 C C5 N Y N 0 -1.7 -1.277 0.244
9 C08 C C6 N Y N 0 -2.745 -0.388 0.097
10 C09 C C7 N Y N 0 -2.494 0.943 -0.187
11 C11 C C8 N Y N 0 -0.142 0.519 -0.162
12 H1 H H1 N N N 0 -1.0 2.436 -0.535
13 H2 H H2 N N N 0 2.797 -0.059 -1.378
14 H3 H H3 N N N 0 2.671 -2.082 -0.004
15 H4 H H4 N N N 0 -1.899 -2.316 0.461
16 H5 H H5 N N N 0 -3.763 -0.734 0.193
17 H6 H H6 N N N 0 -3.318 1.631 -0.311
18 H7 H H7 N N N 0 2.662 1.807 0.948
19 H8 H H8 N N N 0 1.346 1.778 -1.046



JBH : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C04 N03 C N sing 1.37 N N
2 C04 N05 C N doub 1.3 N N
3 N03 C02 N C sing 1.47 N N
4 N05 C06 N C sing 1.37 N N
5 C02 O01 C O sing 1.43 N N
6 C02 C11 C C sing 1.51 N N
7 C06 C11 C C doub 1.4 N Y
8 C06 C07 C C sing 1.4 N Y
9 C11 C10 C C sing 1.38 N Y
10 C07 C08 C C doub 1.38 N Y
11 C10 C09 C C doub 1.38 N Y
12 C08 C09 C C sing 1.38 N Y
13 C10 H1 C H sing 1.08 N N
14 N03 H2 N H sing 0.97 N N
15 C04 H3 C H sing 1.08 N N
16 C07 H4 C H sing 1.08 N N
17 C08 H5 C H sing 1.08 N N
18 C09 H6 C H sing 1.08 N N
19 O01 H7 O H sing 0.97 N N
20 C02 H8 C H sing 1.09 N N



JBH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JBH 6qoj Open in New Window Bound ligand 2 1