Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4RB : Summary

Code

4RB

One-letter code

X

Molecule name

4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
OpenEye OEToolkits 1.5.0 4-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzoic acid

Formula

C17 H18 N4 O3

Formal charge

0

Molecular weight

326.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
SMILES CACTVS 3.341 CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.341 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

IUPAC InChI key

KKZYGUVAFJCULH-CYBMUJFWSA-N
4RB

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



4RB : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1G C C1G N Y N 0 -2.933 -1.652 -0.138
2 C1E C C1E N Y N 0 -3.991 -0.79 -0.133
3 C1R C C1R N Y N 0 -3.78 0.576 0.084
4 C1Q C C1Q N N N 0 -4.922 1.506 0.09
5 O1D O O1D N N N 0 -4.719 2.822 0.299
6 O1B O O1B N N N 0 -6.048 1.087 -0.093
7 C1F C C1F N Y N 0 -2.483 1.059 0.296
8 C1H C C1H N Y N 0 -1.425 0.197 0.291
9 C1S C C1S N Y N 0 -1.637 -1.17 0.074
10 C1U C C1U N Y N 0 -0.494 -2.1 0.068
11 C1K C C1K N Y N 0 -0.554 -3.481 0.06
12 N1N N N1N N Y N 0 0.688 -3.95 0.057
13 C1V C C1V N Y N 0 1.546 -2.935 0.063
14 C1J C C1J N Y N 0 2.953 -2.885 0.063
15 C1I C C1I N Y N 0 3.576 -1.676 0.07
16 N1X N N1X N Y N 0 0.836 -1.765 0.064
17 N1O N N1O N Y N 0 1.505 -0.537 0.063
18 C1T C C1T N Y N 0 2.817 -0.491 0.077
19 N1P N N1P N N N 0 3.463 0.741 0.084
20 C1W C C1W R N N 0 2.683 1.977 0.183
21 C1L C C1L N N N 0 2.565 2.618 -1.201
22 C1A C C1A N N N 0 1.751 1.704 -2.119
23 C1M C C1M N N N 0 3.383 2.948 1.136
24 O1C O O1C N N N 0 4.64 3.338 0.58
25 H1G H H1G N N N 0 -3.097 -2.707 -0.301
26 H1E H H1E N N N 0 -4.992 -1.163 -0.297
27 H1F H H1F N N N 0 -2.32 2.113 0.463
28 H1H H H1H N N N 0 -0.425 0.569 0.454
29 H1K H H1K N N N 0 -1.455 -4.075 0.057
30 H1J H H1J N N N 0 3.532 -3.797 0.058
31 H1I H H1I N N N 0 4.655 -1.625 0.07
32 HN1P H HN1P N N N 0 4.431 0.782 0.023
33 H1W H H1W N N N 0 1.687 1.749 0.564
34 H1L H H1L N N N 0 2.065 3.583 -1.113
35 H1LA H H1LA N N N 0 3.56 2.762 -1.621
36 H1A H H1A N N N 0 1.597 2.197 -3.079
37 H1AA H H1AA N N N 0 2.292 0.77 -2.273
38 H1AB H H1AB N N N 0 0.786 1.493 -1.659
39 H1M H H1M N N N 0 2.759 3.83 1.28
40 H1MA H H1MA N N N 0 3.547 2.459 2.097
41 HO1C H HO1C N N N 0 5.14 3.954 1.133
42 H18 H H18 N N N 0 -5.499 3.393 0.294



4RB : 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 C1G C1E C C doub 1.36 N Y
2 C1G C1S C C sing 1.4 N Y
3 C1G H1G C H sing 1.08 N N
4 C1E C1R C C sing 1.4 N Y
5 C1E H1E C H sing 1.08 N N
6 C1R C1Q C C sing 1.47 N N
7 C1R C1F C C doub 1.4 N Y
8 C1Q O1D C O sing 1.35 N N
9 C1Q O1B C O doub 1.22 N N
10 C1F C1H C C sing 1.36 N Y
11 C1F H1F C H sing 1.08 N N
12 C1H C1S C C doub 1.4 N Y
13 C1H H1H C H sing 1.08 N N
14 C1S C1U C C sing 1.47 N Y
15 C1U C1K C C doub 1.38 N Y
16 C1U N1X C N sing 1.37 N Y
17 C1K N1N C N sing 1.33 N Y
18 C1K H1K C H sing 1.08 N N
19 N1N C1V N C doub 1.33 N Y
20 C1V C1J C C sing 1.41 N Y
21 C1V N1X C N sing 1.37 N Y
22 C1J C1I C C doub 1.36 N Y
23 C1J H1J C H sing 1.08 N N
24 C1I C1T C C sing 1.41 N Y
25 C1I H1I C H sing 1.08 N N
26 N1X N1O N N sing 1.4 N Y
27 N1O C1T N C doub 1.31 N Y
28 C1T N1P C N sing 1.39 N N
29 N1P C1W N C sing 1.46 N N
30 N1P HN1P N H sing 0.97 N N
31 C1W C1L C C sing 1.53 N N
32 C1W C1M C C sing 1.53 N N
33 C1W H1W C H sing 1.09 N N
34 C1L C1A C C sing 1.53 N N
35 C1L H1L C H sing 1.09 N N
36 C1L H1LA C H sing 1.09 N N
37 C1A H1A C H sing 1.09 N N
38 C1A H1AA C H sing 1.09 N N
39 C1A H1AB C H sing 1.09 N N
40 C1M O1C C O sing 1.43 N N
41 C1M H1M C H sing 1.09 N N
42 C1M H1MA C H sing 1.09 N N
43 O1C HO1C O H sing 0.97 N N
44 O1D H18 O H sing 0.97 N N



4RB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4RB 3bqr Open in New Window Bound ligand 1 1