Chemical Components in the PDB

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ICK : Summary

Code

ICK

One-letter code

X

Molecule name

2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

Formula

C18 H12 Cl N5 O

Formal charge

0

Molecular weight

349.774 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1nccc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
SMILES CACTVS 3.385 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4)Cl

IUPAC InChI

InChI=1S/C18H12ClN5O/c19-15-10-13(6-8-20-15)18(25)21-14-7-9-24-16(11-14)22-17(23-24)12-4-2-1-3-5-12/h1-11H,(H,21,25)

IUPAC InChI key

HQTXKSXQXTUSOK-UHFFFAOYSA-N
ICK

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned



ICK : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 5.603 0.193 0.264
2 C13 C C2 N Y N 0 7.873 -0.556 0.481
3 C15 C C3 N Y N 0 7.331 1.749 0.861
4 C16 C C4 N Y N 0 6.003 1.487 0.592
5 C17 C C5 N Y N 0 -5.543 1.818 -1.078
6 C19 C C6 N Y N 0 -6.243 0.221 0.432
7 C20 C C7 N Y N 0 -4.973 -0.323 0.516
8 C23 C C10 N N N 0 -2.568 -0.305 -0.185
9 C21 C C8 N Y N 0 -3.944 0.243 -0.242
10 C22 C C9 N Y N 0 -4.247 1.339 -1.055
11 C1 C C11 N Y N 0 -0.276 -0.193 -0.792
12 C2 C C12 N Y N 0 0.041 -1.547 -1.019
13 C3 C C13 N Y N 0 1.315 -1.975 -0.896
14 C4 C C14 N Y N 0 0.728 0.687 -0.444
15 C5 C C15 N Y N 0 2.044 0.21 -0.325
16 N6 N N1 N Y N 0 2.31 -1.112 -0.553
17 N7 N N2 N Y N 0 3.689 -1.276 -0.358
18 C8 C C16 N Y N 0 4.178 -0.094 -0.033
19 N9 N N3 N Y N 0 3.191 0.802 -0.012
20 N10 N N4 N N N 0 -1.589 0.255 -0.923
21 C12 C C17 N Y N 0 6.548 -0.83 0.21
22 C14 C C18 N Y N 0 8.264 0.73 0.806
23 N18 N N5 N Y N 0 -6.485 1.256 -0.348
24 CL24 CL CL1 N N N 0 -7.533 -0.469 1.367
25 O25 O O1 N N N 0 -2.323 -1.258 0.528
26 H31 H H1 N N N 0 8.607 -1.348 0.44
27 H33 H H2 N N N 0 7.641 2.752 1.115
28 H34 H H3 N N N 0 5.274 2.283 0.635
29 H35 H H4 N N N 0 -5.785 2.667 -1.7
30 H36 H H5 N N N 0 -4.781 -1.17 1.157
31 H37 H H6 N N N 0 -3.48 1.804 -1.656
32 H26 H H7 N N N 0 -0.737 -2.244 -1.292
33 H27 H H8 N N N 0 1.548 -3.015 -1.072
34 H28 H H9 N N N 0 0.506 1.729 -0.266
35 H29 H H10 N N N 0 -1.799 0.968 -1.546
36 H30 H H11 N N N 0 6.244 -1.835 -0.043
37 H32 H H12 N N N 0 9.303 0.94 1.017



ICK : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.41 N Y
2 C2 C3 C C doub 1.35 N Y
3 C1 C4 C C doub 1.38 N Y
4 C4 C5 C C sing 1.4 N Y
5 C3 N6 C N sing 1.36 N Y
6 C5 N6 C N sing 1.37 N Y
7 N6 N7 N N sing 1.4 N Y
8 N7 C8 N C doub 1.32 N Y
9 C5 N9 C N doub 1.33 N Y
10 C8 N9 C N sing 1.33 N Y
11 C1 N10 C N sing 1.39 N N
12 C8 C11 C C sing 1.48 N N
13 C11 C12 C C doub 1.39 N Y
14 C12 C13 C C sing 1.38 N Y
15 C13 C14 C C doub 1.38 N Y
16 C14 C15 C C sing 1.38 N Y
17 C11 C16 C C sing 1.39 N Y
18 C15 C16 C C doub 1.38 N Y
19 C17 N18 C N doub 1.32 N Y
20 N18 C19 N C sing 1.32 N Y
21 C19 C20 C C doub 1.38 N Y
22 C20 C21 C C sing 1.4 N Y
23 C17 C22 C C sing 1.38 N Y
24 C21 C22 C C doub 1.4 N Y
25 N10 C23 N C sing 1.35 N N
26 C21 C23 C C sing 1.48 N N
27 C19 CL24 C CL sing 1.74 N N
28 C23 O25 C O doub 1.22 N N
29 C13 H31 C H sing 1.08 N N
30 C15 H33 C H sing 1.08 N N
31 C16 H34 C H sing 1.08 N N
32 C17 H35 C H sing 1.08 N N
33 C20 H36 C H sing 1.08 N N
34 C22 H37 C H sing 1.08 N N
35 C2 H26 C H sing 1.08 N N
36 C3 H27 C H sing 1.08 N N
37 C4 H28 C H sing 1.08 N N
38 N10 H29 N H sing 0.97 N N
39 C12 H30 C H sing 1.08 N N
40 C14 H32 C H sing 1.08 N N



ICK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ICK 5se3 Open in New Window Bound ligand 4 1