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J7G : Summary
Code ![](/pdbe/static/images/help.png)
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J7G
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H13 Cl N4 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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392.795 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | ATBXCKLXXDLBAC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-08-20
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724417044790) |
Bound ligand
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1 |
1 |
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