Chemical Components in the PDB

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J7G : Summary

Code

J7G

One-letter code

X

Molecule name

3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
OpenEye OEToolkits 2.0.6 3-[2-[4-[(2-chloranylpyridin-4-yl)carbamoylamino]pyridin-2-yl]ethynyl]benzoic acid

Formula

C20 H13 Cl N4 O3

Formal charge

0

Molecular weight

392.795 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl

IUPAC InChI

InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)

IUPAC InChI key

ATBXCKLXXDLBAC-UHFFFAOYSA-N
J7G

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-20

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned



J7G : 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 C2 C C1 N N N 0 -2.927 -0.037 -0.037
2 C11 C C2 N Y N 0 -0.714 -0.796 0.379
3 C12 C C3 N Y N 0 0.64 -0.488 0.298
4 C13 C C4 N Y N 0 1.569 -1.528 0.287
5 C15 C C5 N Y N 0 -0.109 -3.114 0.431
6 C16 C C6 N Y N 0 -1.086 -2.139 0.447
7 C18 C C7 N N N 0 2.968 -1.23 0.203
8 C19 C C8 N N N 0 4.114 -0.986 0.135
9 C20 C C9 N Y N 0 5.512 -0.689 0.052
10 C21 C C10 N Y N 0 5.942 0.637 -0.012
11 C22 C C11 N Y N 0 7.305 0.917 -0.093
12 C23 C C12 N Y N 0 8.23 -0.13 -0.11
13 C24 C C13 N Y N 0 7.798 -1.44 -0.046
14 C25 C C14 N Y N 0 6.45 -1.725 0.04
15 C26 C C15 N N N 0 7.77 2.318 -0.162
16 N1 N N1 N N N 0 -1.676 0.215 0.399
17 N3 N N2 N N N 0 -3.885 0.903 0.085
18 O4 O O1 N N N 0 -3.189 -1.11 -0.545
19 C5 C C16 N Y N 0 -5.199 0.611 -0.282
20 C6 C C17 N Y N 0 -6.274 1.155 0.419
21 C7 C C18 N Y N 0 -7.56 0.841 0.024
22 N8 N N3 N Y N 0 -7.775 0.037 -1.002
23 C9 C C19 N Y N 0 -6.783 -0.497 -1.689
24 C10 C C20 N Y N 0 -5.471 -0.228 -1.362
25 N14 N N4 N Y N 0 1.167 -2.795 0.353
26 CL7 CL CL1 N N N 0 -8.909 1.51 0.887
27 O27 O O2 N N N 0 9.087 2.587 -0.24
28 O28 O O3 N N N 0 6.964 3.226 -0.148
29 H1 H H1 N N N 0 0.966 0.54 0.244
30 H2 H H2 N N N 0 -0.395 -4.154 0.484
31 H3 H H3 N N N 0 -2.129 -2.413 0.511
32 H4 H H4 N N N 0 5.223 1.442 0.001
33 H5 H H5 N N N 0 9.287 0.086 -0.173
34 H6 H H6 N N N 0 8.518 -2.244 -0.06
35 H7 H H7 N N N 0 6.119 -2.752 0.094
36 H8 H H8 N N N 0 -1.446 1.098 0.726
37 H9 H H9 N N N 0 -3.661 1.782 0.428
38 H10 H H10 N N N 0 -6.104 1.812 1.259
39 H11 H H11 N N N 0 -7.002 -1.149 -2.522
40 H12 H H12 N N N 0 -4.664 -0.668 -1.929
41 H13 H H13 N N N 0 9.344 3.518 -0.283



J7G : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C9 C C doub 1.38 N Y
2 C10 C5 C C sing 1.39 N Y
3 C9 N8 C N sing 1.32 N Y
4 C16 C15 C C doub 1.38 N Y
5 C16 C11 C C sing 1.4 N Y
6 N3 C5 N C sing 1.4 N N
7 N3 C2 N C sing 1.35 N N
8 C5 C6 C C doub 1.39 N Y
9 N8 C7 N C doub 1.32 N Y
10 N1 C2 N C sing 1.35 N N
11 N1 C11 N C sing 1.4 N N
12 C15 N14 C N sing 1.32 N Y
13 C2 O4 C O doub 1.22 N N
14 C11 C12 C C doub 1.39 N Y
15 C6 C7 C C sing 1.38 N Y
16 C7 CL7 C CL sing 1.74 N N
17 N14 C13 N C doub 1.33 N Y
18 C12 C13 C C sing 1.39 N Y
19 C13 C18 C C sing 1.43 N N
20 C18 C19 C C trip 1.17 N N
21 C19 C20 C C sing 1.43 N N
22 C20 C25 C C doub 1.4 N Y
23 C20 C21 C C sing 1.4 N Y
24 C25 C24 C C sing 1.38 N Y
25 C21 C22 C C doub 1.39 N Y
26 C24 C23 C C doub 1.38 N Y
27 C22 C23 C C sing 1.4 N Y
28 C22 C26 C C sing 1.48 N N
29 O28 C26 O C doub 1.21 N N
30 C26 O27 C O sing 1.35 N N
31 C12 H1 C H sing 1.08 N N
32 C15 H2 C H sing 1.08 N N
33 C16 H3 C H sing 1.08 N N
34 C21 H4 C H sing 1.08 N N
35 C23 H5 C H sing 1.08 N N
36 C24 H6 C H sing 1.08 N N
37 C25 H7 C H sing 1.08 N N
38 N1 H8 N H sing 0.97 N N
39 N3 H9 N H sing 0.97 N N
40 C6 H10 C H sing 1.08 N N
41 C9 H11 C H sing 1.08 N N
42 C10 H12 C H sing 1.08 N N
43 O27 H13 O H sing 0.97 N N



J7G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J7G 6eg3 Open in New Window Bound ligand 1 1