Chemical Components in the PDB

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I47 : Summary

Code

I47

One-letter code

X

Molecule name

2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
OpenEye OEToolkits 1.5.0 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-ethanone

Formula

C20 H20 Cl N5 O2

Formal charge

0

Molecular weight

397.858 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N4CCC(c2nnc(c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO
SMILES CACTVS 3.341 OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
Canonical SMILES CACTVS 3.341 OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl

IUPAC InChI

InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

IUPAC InChI key

CATQHDWESBRRQA-UHFFFAOYSA-N
I47

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



I47 : 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 -1.496 -1.179 -0.034
2 N2 N N2 N Y N 0 -0.798 -2.346 -0.063
3 N3 N N3 N Y N 0 0.566 -2.04 -0.013
4 C4 C C4 N Y N 0 0.712 -0.743 0.045
5 C5 C C5 N Y N 0 -0.564 -0.15 0.035
6 C9 C C9 N Y N 0 -3.555 -0.11 -0.941
7 C6 C C6 N Y N 0 -2.966 -1.032 -0.073
8 C7 C C7 N Y N 0 -0.859 1.3 0.087
9 C8 C C8 N N N 0 2.025 -0.007 0.113
10 C10 C C10 N Y N 0 -4.928 0.022 -0.973
11 C11 C C11 N Y N 0 -5.721 -0.757 -0.148
12 C12 C C12 N Y N 0 -5.143 -1.673 0.715
13 C13 C C13 N Y N 0 -3.772 -1.819 0.752
14 C14 C C14 N Y N 0 -1.819 1.799 0.974
15 C15 C C15 N Y N 0 -2.057 3.161 0.983
16 N16 N N16 N Y N 0 -1.373 3.942 0.159
17 C17 C C17 N Y N 0 -0.475 3.441 -0.665
18 N18 N N18 N Y N 0 -0.21 2.152 -0.706
19 C19 C C19 N N N 0 2.788 -0.439 1.368
20 C20 C C20 N N N 0 4.106 0.336 1.451
21 N21 N N21 N N N 0 4.848 0.145 0.198
22 C22 C C22 N N N 0 4.176 0.444 -1.074
23 C23 C C23 N N N 0 2.857 -0.333 -1.129
24 CL24 CL CL24 N N N 0 -7.448 -0.584 -0.194
25 C25 C C25 N N N 0 6.121 -0.297 0.214
26 O26 O O26 N N N 0 6.665 -0.54 1.271
27 C27 C C27 N N N 0 6.869 -0.489 -1.08
28 H9 H H9 N N N 0 -2.937 0.499 -1.584
29 O28 O O28 N N N 0 8.189 -0.961 -0.802
30 H8 H H8 N N N 0 1.838 1.066 0.154
31 H10 H H10 N N N 0 -5.385 0.735 -1.643
32 H12 H H12 N N N 0 -5.766 -2.278 1.356
33 H13 H H13 N N N 0 -3.322 -2.537 1.421
34 H14 H H14 N N N 0 -2.361 1.138 1.634
35 H15 H H15 N N N 0 -2.791 3.583 1.653
36 H20 H H20 N N N 0 3.898 1.397 1.594
37 H17 H H17 N N N 0 0.063 4.108 -1.323
38 H19 H H19 N N N 0 2.185 -0.228 2.251
39 H19A H H19A N N N 0 2.997 -1.508 1.316
40 H20A H H20A N N N 0 4.698 -0.037 2.287
41 H22 H H22 N N N 0 3.973 1.513 -1.137
42 H22A H H22A N N N 0 4.815 0.144 -1.904
43 H23 H H23 N N N 0 3.065 -1.402 -1.157
44 H23A H H23A N N N 0 2.303 -0.046 -2.023
45 H27 H H27 N N N 0 6.345 -1.218 -1.698
46 H27A H H27A N N N 0 6.927 0.462 -1.61
47 HO28 H HO28 N N N 0 8.729 -1.107 -1.591
48 HN2 H HN2 N N N 0 -1.18 -3.237 -0.111



I47 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C1 C C sing 1.48 N Y
2 C1 N2 C N sing 1.36 N Y
3 C1 C5 C C doub 1.39 N Y
4 N2 N3 N N sing 1.4 N Y
5 N3 C4 N C doub 1.31 N Y
6 C5 C4 C C sing 1.41 N Y
7 C4 C8 C C sing 1.51 N N
8 C5 C7 C C sing 1.48 N Y
9 C9 C6 C C doub 1.4 N Y
10 C6 C13 C C sing 1.4 N Y
11 N18 C7 N C doub 1.33 N Y
12 C7 C14 C C sing 1.4 N Y
13 C8 C19 C C sing 1.53 N N
14 C8 C23 C C sing 1.53 N N
15 C8 H8 C H sing 1.09 N N
16 C10 C9 C C sing 1.38 N Y
17 C9 H9 C H sing 1.08 N N
18 C10 C11 C C doub 1.38 N Y
19 C10 H10 C H sing 1.08 N N
20 CL24 C11 CL C sing 1.74 N N
21 C11 C12 C C sing 1.38 N Y
22 C12 C13 C C doub 1.38 N Y
23 C12 H12 C H sing 1.08 N N
24 C13 H13 C H sing 1.08 N N
25 C14 C15 C C doub 1.38 N Y
26 C14 H14 C H sing 1.08 N N
27 N16 C15 N C sing 1.33 N Y
28 C15 H15 C H sing 1.08 N N
29 C17 N16 C N doub 1.32 N Y
30 N18 C17 N C sing 1.32 N Y
31 C17 H17 C H sing 1.08 N N
32 C19 C20 C C sing 1.53 N N
33 C19 H19 C H sing 1.09 N N
34 C19 H19A C H sing 1.09 N N
35 C20 N21 C N sing 1.47 N N
36 C20 H20 C H sing 1.09 N N
37 C20 H20A C H sing 1.09 N N
38 C22 N21 C N sing 1.47 N N
39 N21 C25 N C sing 1.35 N N
40 C23 C22 C C sing 1.53 N N
41 C22 H22 C H sing 1.09 N N
42 C22 H22A C H sing 1.09 N N
43 C23 H23 C H sing 1.09 N N
44 C23 H23A C H sing 1.09 N N
45 O26 C25 O C doub 1.21 N N
46 C25 C27 C C sing 1.51 N N
47 C27 O28 C O sing 1.43 N N
48 C27 H27 C H sing 1.09 N N
49 C27 H27A C H sing 1.09 N N
50 O28 HO28 O H sing 0.97 N N
51 N2 HN2 N H sing 0.97 N N



I47 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I47 3hl7 Open in New Window Bound ligand 1 1