Chemical Components in the PDB

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IYZ : Summary

Code

IYZ

One-letter code

X

Molecule name

1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone
OpenEye OEToolkits 1.5.0 1-[3-[6-(cyclopropylmethylamino)imidazo[2,3-f]pyridazin-3-yl]phenyl]ethanone

Formula

C18 H18 N4 O

Formal charge

0

Molecular weight

306.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C
SMILES CACTVS 3.341 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4
Canonical SMILES CACTVS 3.341 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4

IUPAC InChI

InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

IUPAC InChI key

IVUBNTNWKIPCPS-UHFFFAOYSA-N
IYZ

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



IYZ : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAJ C CAJ N N N 0 -4.466 3.747 0.606
2 CAK C CAK N N N 0 -5.089 3.118 -0.642
3 CAV C CAV N N N 0 -4.652 2.23 0.524
4 CAL C CAL N N N 0 -3.4 1.374 0.329
5 NAO N NAO N N N 0 -3.762 -0.044 0.395
6 CAS C CAS N Y N 0 -2.782 -1.021 0.245
7 CAF C CAF N Y N 0 -3.139 -2.381 0.309
8 CAG C CAG N Y N 0 -2.188 -3.342 0.163
9 NAN N NAN N Y N 0 -1.535 -0.664 0.044
10 NAW N NAW N Y N 0 -0.534 -1.629 -0.103
11 CAU C CAU N Y N 0 -0.85 -2.961 -0.052
12 NAM N NAM N Y N 0 0.264 -3.664 -0.225
13 CAH C CAH N Y N 0 1.289 -2.836 -0.392
14 CAT C CAT N Y N 0 0.815 -1.543 -0.324
15 CAR C CAR N Y N 0 1.61 -0.304 -0.457
16 CAI C CAI N Y N 0 2.877 -0.222 0.117
17 CAE C CAE N Y N 0 1.095 0.786 -1.163
18 CAC C CAC N Y N 0 1.835 1.945 -1.289
19 CAD C CAD N Y N 0 3.088 2.037 -0.719
20 CAQ C CAQ N Y N 0 3.618 0.954 -0.009
21 CAP C CAP N N N 0 4.955 1.053 0.599
22 HAJ2 H 2HAJ N N N 0 -3.451 4.134 0.52
23 CAA C CAA N N N 0 5.756 2.322 0.457
24 OAB O OAB N N N 0 5.412 0.113 1.214
25 HAJ1 H 1HAJ N N N 0 -5.126 4.3 1.274
26 HAK1 H 1HAK N N N 0 -4.484 3.093 -1.549
27 HAK2 H 2HAK N N N 0 -6.159 3.258 -0.795
28 HAV H HAV N N N 0 -5.435 1.786 1.139
29 HAL1 H 1HAL N N N 0 -2.678 1.601 1.114
30 HAL2 H 2HAL N N N 0 -2.958 1.591 -0.643
31 HAO H HAO N N N 0 -4.685 -0.302 0.544
32 HAF H HAF N N N 0 -4.169 -2.661 0.475
33 HAG H HAG N N N 0 -2.457 -4.387 0.212
34 HAH H HAH N N N 0 2.317 -3.126 -0.555
35 HAI H HAI N N N 0 3.28 -1.062 0.664
36 HAE H HAE N N N 0 0.114 0.722 -1.611
37 HAC H HAC N N N 0 1.43 2.784 -1.836
38 HAD H HAD N N N 0 3.661 2.947 -0.821
39 HAA1 H 1HAA N N N 0 6.711 2.207 0.968
40 HAA2 H 2HAA N N N 0 5.931 2.524 -0.6
41 HAA3 H 3HAA N N N 0 5.204 3.151 0.899



IYZ : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAJ CAK C C sing 1.53 N N
2 CAJ CAV C C sing 1.53 N N
3 CAJ HAJ1 C H sing 1.09 N N
4 CAJ HAJ2 C H sing 1.09 N N
5 CAK CAV C C sing 1.53 N N
6 CAK HAK1 C H sing 1.09 N N
7 CAK HAK2 C H sing 1.09 N N
8 CAV CAL C C sing 1.53 N N
9 CAV HAV C H sing 1.09 N N
10 CAL NAO C N sing 1.46 N N
11 CAL HAL1 C H sing 1.09 N N
12 CAL HAL2 C H sing 1.09 N N
13 NAO CAS N C sing 1.39 N N
14 NAO HAO N H sing 0.97 N N
15 CAS CAF C C sing 1.41 N Y
16 CAS NAN C N doub 1.31 N Y
17 CAF CAG C C doub 1.36 N Y
18 CAF HAF C H sing 1.08 N N
19 CAG CAU C C sing 1.41 N Y
20 CAG HAG C H sing 1.08 N N
21 NAN NAW N N sing 1.4 N Y
22 NAW CAU N C sing 1.37 N Y
23 NAW CAT N C sing 1.37 N Y
24 CAU NAM C N doub 1.33 N Y
25 NAM CAH N C sing 1.33 N Y
26 CAH CAT C C doub 1.38 N Y
27 CAH HAH C H sing 1.08 N N
28 CAT CAR C C sing 1.48 N Y
29 CAR CAI C C doub 1.39 N Y
30 CAR CAE C C sing 1.4 N Y
31 CAI CAQ C C sing 1.4 N Y
32 CAI HAI C H sing 1.08 N N
33 CAE CAC C C doub 1.38 N Y
34 CAE HAE C H sing 1.08 N N
35 CAC CAD C C sing 1.38 N Y
36 CAC HAC C H sing 1.08 N N
37 CAD CAQ C C doub 1.4 N Y
38 CAD HAD C H sing 1.08 N N
39 CAQ CAP C C sing 1.47 N N
40 CAP CAA C C sing 1.51 N N
41 CAP OAB C O doub 1.21 N N
42 CAA HAA1 C H sing 1.09 N N
43 CAA HAA2 C H sing 1.09 N N
44 CAA HAA3 C H sing 1.09 N N



IYZ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
IYZ 2c3i Open in New Window Bound ligand 1 1
IYZ 4dym Open in New Window Bound ligand 1 1
IYZ 6yta Open in New Window Bound ligand 1 1