Chemical Components in the PDB

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IHH : Summary

Code

IHH

One-letter code

X

Molecule name

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.5.0 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]ethanenitrile

Formula

C22 H19 N7

Formal charge

0

Molecular weight

381.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5
SMILES CACTVS 3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)

IUPAC InChI key

NVMCVWOODOWOLT-UHFFFAOYSA-N
IHH

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



IHH : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.277 -5.031 -0.054
2 C2 C C2 N Y N 0 -1.094 -4.795 -0.034
3 C3 C C3 N Y N 0 -1.588 -3.524 -0.013
4 C4 C C4 N Y N 0 1.166 -3.996 -0.054
5 C5 C C5 N Y N 0 0.692 -2.68 -0.033
6 C6 C C6 N Y N 0 -0.703 -2.438 -0.013
7 C8 C C8 N Y N 0 -0.279 -0.168 0.007
8 C10 C C10 N Y N 0 1.568 -1.565 -0.032
9 C12 C C12 N Y N 0 -2.141 1.352 0.166
10 C13 C C13 N Y N 0 -2.735 2.437 -0.466
11 C14 C C14 N Y N 0 -4.092 2.658 -0.326
12 C15 C C15 N Y N 0 -4.858 1.8 0.442
13 C28 C C28 N N N 0 5.652 3.678 -0.808
14 C29 C C29 N N N 0 5.691 3.661 0.722
15 C27 C C27 N N N 0 4.533 2.992 -0.022
16 C24 C C24 N Y N 0 4.494 1.486 -0.038
17 C23 C C23 N Y N 0 3.381 0.718 -0.031
18 N25 N N25 N Y N 0 5.564 0.664 -0.067
19 N26 N N26 N Y N 0 5.096 -0.657 -0.073
20 C22 C C22 N Y N 0 3.784 -0.627 -0.052
21 N11 N N11 N N N 0 -0.768 1.126 0.028
22 N21 N N21 N N N 0 2.936 -1.741 -0.053
23 N9 N N9 N Y N 0 1.039 -0.351 -0.012
24 N7 N N7 N Y N 0 -1.138 -1.169 0.007
25 C17 C C17 N Y N 0 -2.913 0.495 0.941
26 C16 C C16 N Y N 0 -4.27 0.719 1.072
27 C18 C C18 N N N 0 -6.337 2.044 0.592
28 C19 C C19 N N N 0 -7.062 1.34 -0.478
29 N20 N N20 N N N 0 -7.622 0.796 -1.303
30 H1 H H1 N N N 0 0.643 -6.047 -0.065
31 H2 H H2 N N N 0 -1.777 -5.632 -0.034
32 H3 H H3 N N N 0 -2.655 -3.356 0.002
33 H4 H H4 N N N 0 2.228 -4.191 -0.07
34 H13 H H13 N N N 0 -2.137 3.108 -1.065
35 H14 H H14 N N N 0 -4.554 3.501 -0.817
36 H29A H H29A N N N 0 5.482 4.596 1.241
37 H28 H H28 N N N 0 5.418 4.625 -1.294
38 H28A H H28A N N N 0 6.36 3.04 -1.336
39 H29 H H29 N N N 0 6.424 3.011 1.199
40 H27 H H27 N N N 0 3.562 3.488 0.009
41 H23 H H23 N N N 0 2.362 1.076 -0.013
42 HN11 H HN11 N N N 0 -0.159 1.877 -0.054
43 H17 H H17 N N N 0 -2.454 -0.349 1.433
44 H16 H H16 N N N 0 -4.871 0.051 1.671
45 H18 H H18 N N N 0 -6.67 1.674 1.562
46 H18A H H18A N N N 0 -6.538 3.114 0.523
47 H181 H H181 N N N 0 6.494 0.939 -0.082
48 H19 H H19 N N N 0 3.31 -2.635 -0.068



IHH : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C4 C C sing 1.36 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.36 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C6 C C doub 1.4 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C5 C C doub 1.4 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C sing 1.42 N Y
11 C5 C10 C C sing 1.42 N Y
12 C6 N7 C N sing 1.34 N Y
13 C8 N9 C N sing 1.33 N Y
14 C8 N7 C N doub 1.32 N Y
15 C8 N11 C N sing 1.38 N N
16 C10 N21 C N sing 1.38 N N
17 C10 N9 C N doub 1.32 N Y
18 C12 C13 C C doub 1.39 N Y
19 C12 N11 C N sing 1.4 N N
20 C12 C17 C C sing 1.39 N Y
21 C13 C14 C C sing 1.38 N Y
22 C13 H13 C H sing 1.08 N N
23 C14 C15 C C doub 1.38 N Y
24 C14 H14 C H sing 1.08 N N
25 C15 C16 C C sing 1.38 N Y
26 C15 C18 C C sing 1.51 N N
27 C28 C29 C C sing 1.53 N N
28 C28 C27 C C sing 1.53 N N
29 C28 H28 C H sing 1.09 N N
30 C28 H28A C H sing 1.09 N N
31 C29 C27 C C sing 1.53 N N
32 C29 H29 C H sing 1.09 N N
33 C29 H29A C H sing 1.09 N N
34 C27 C24 C C sing 1.51 N N
35 C27 H27 C H sing 1.09 N N
36 C24 C23 C C doub 1.35 N Y
37 C24 N25 C N sing 1.35 N Y
38 C23 C22 C C sing 1.4 N Y
39 C23 H23 C H sing 1.08 N N
40 N25 N26 N N sing 1.4 N Y
41 N26 C22 N C doub 1.31 N Y
42 C22 N21 C N sing 1.4 N N
43 N11 HN11 N H sing 0.97 N N
44 C17 C16 C C doub 1.38 N Y
45 C17 H17 C H sing 1.08 N N
46 C16 H16 C H sing 1.08 N N
47 C18 C19 C C sing 1.47 N N
48 C18 H18 C H sing 1.09 N N
49 C18 H18A C H sing 1.09 N N
50 C19 N20 C N trip 1.14 N N
51 N25 H181 N H sing 0.97 N N
52 N21 H19 N H sing 0.97 N N



IHH : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
IHH 3f6x Open in New Window Bound ligand 4 1
IHH 6yg5 Open in New Window Bound ligand 1 1