Chemical Components in the PDB

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HRD : Summary

Code

HRD

One-letter code

X

Molecule name

2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.2 2,6-bis(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C11 H12 N6 O

Formal charge

0

Molecular weight

244.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC
SMILES CACTVS 3.370 CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC
Canonical SMILES CACTVS 3.370 CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC

IUPAC InChI

InChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18)

IUPAC InChI key

YOTQNVNIJNKFAK-UHFFFAOYSA-N
HRD

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-04

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned



HRD : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 2.634 -1.467 0.0
2 N3 N N3 N Y N 0 2.983 0.698 -0.001
3 C4 C C4 N Y N 0 3.56 -0.539 0.0
4 C5 C C5 N N N 0 5.857 0.346 0.001
5 C6 C C6 N Y N 0 1.607 0.508 -0.001
6 C7 C C7 N Y N 0 0.53 1.37 -0.001
7 C8 C C8 N Y N 0 -0.764 0.854 0.0
8 C10 C C10 N N N 0 -3.279 -0.213 0.0
9 C1 C C1 N Y N 0 -0.977 -0.547 0.001
10 C2 C C2 N Y N 0 0.112 -1.41 -0.001
11 C3 C C3 N Y N 0 1.406 -0.889 -0.001
12 N2 N N2 N N N 0 4.916 -0.777 0.001
13 C9 C C9 N N N 0 -1.941 1.732 0.0
14 O1 O O1 N N N 0 -1.823 2.944 0.0
15 N4 N N4 N N N 0 -3.16 1.147 0.001
16 N5 N N5 N N N 0 -4.539 -0.759 0.0
17 C11 C C11 N N N 0 -4.706 -2.215 0.0
18 N6 N N6 N N N 0 -2.25 -1.02 0.001
19 H5 H H5 N N N 0 5.696 0.954 0.891
20 H5A H H5A N N N 0 6.878 -0.036 0.002
21 H7 H H7 N N N 0 0.689 2.439 0.0
22 H2 H H2 N N N 0 -0.042 -2.479 -0.001
23 H11 H H11 N N N 0 -4.237 -2.634 -0.89
24 H11A H H11A N N N 0 -4.237 -2.635 0.89
25 H9 H H9 N N N 0 5.697 0.954 -0.889
26 H10 H H10 N N N 0 5.248 -1.689 0.001
27 H111 H H111 N N N 0 -5.318 -0.182 0.0
28 H12 H H12 N N N 0 -5.768 -2.459 0.0
29 H13 H H13 N N N 0 -3.958 1.699 0.001
30 H121 H H121 N N N 0 3.447 1.549 -0.001



HRD : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C3 N C sing 1.36 N Y
2 N3 C6 N C sing 1.39 N Y
3 C4 N1 C N doub 1.31 N Y
4 C4 N3 C N sing 1.36 N Y
5 C5 N2 C N sing 1.47 N N
6 C5 H5 C H sing 1.09 N N
7 C5 H5A C H sing 1.09 N N
8 C5 H9 C H sing 1.09 N N
9 C6 C7 C C sing 1.38 N Y
10 C7 C8 C C doub 1.39 N Y
11 C7 H7 C H sing 1.08 N N
12 C8 C9 C C sing 1.47 N N
13 C10 N4 C N sing 1.37 N N
14 C10 N5 C N sing 1.37 N N
15 C1 C8 C C sing 1.42 N Y
16 C1 N6 C N sing 1.36 N N
17 C2 C1 C C doub 1.39 N Y
18 C2 H2 C H sing 1.08 N N
19 C3 C6 C C doub 1.41 N Y
20 C3 C2 C C sing 1.39 N Y
21 N2 C4 N C sing 1.38 N N
22 N2 H10 N H sing 0.97 N N
23 C9 O1 C O doub 1.22 N N
24 C9 N4 C N sing 1.35 N N
25 N4 H13 N H sing 0.97 N N
26 N5 H111 N H sing 0.97 N N
27 C11 N5 C N sing 1.47 N N
28 C11 H11 C H sing 1.09 N N
29 C11 H11A C H sing 1.09 N N
30 C11 H12 C H sing 1.09 N N
31 N6 C10 N C doub 1.31 N N
32 N3 H121 N H sing 0.97 N N



HRD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HRD 3rr4 Open in New Window Bound ligand 1 1