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O1I : Summary
Code ![](/pdbe/static/images/help.png)
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O1I
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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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(2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide
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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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C15 H15 Cl N2 O2
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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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290.745 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 |
O=C(Nc1cnccc1C)C(CO)c1cccc(Cl)c1 |
SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)[CH](CO)c2cccc(Cl)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)C(CO)c2cccc(c2)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H15ClN2O2/c1-10-5-6-17-8-14(10)18-15(20)13(9-19)11-3-2-4-12(16)7-11/h2-8,13,19H,9H2,1H3,(H,18,20)/t13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YUJIYWCEKJSKBQ-CYBMUJFWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (20 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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2023-08-16
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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O1I : Atoms of Molecule
Total Number of Atoms: 35
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
1.824 |
0.751 |
-0.149 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
2.919 |
-1.303 |
0.514 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
2.945 |
-0.086 |
-0.154 |
4 |
C6 |
C |
C3 |
N |
N |
N |
0 |
0.595 |
0.231 |
0.042 |
5 |
C7 |
C |
C4 |
S |
N |
N |
0 |
-0.597 |
1.143 |
0.176 |
6 |
C8 |
C |
C5 |
N |
N |
N |
0 |
-0.398 |
2.07 |
1.376 |
7 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
-1.941 |
-0.524 |
1.472 |
8 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
-4.02 |
-0.364 |
-0.343 |
9 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
-5.325 |
-0.265 |
-1.484 |
10 |
C12 |
C |
C8 |
N |
Y |
N |
0 |
-4.121 |
-1.203 |
0.752 |
11 |
C11 |
C |
C9 |
N |
Y |
N |
0 |
-3.082 |
-1.282 |
1.66 |
12 |
C14 |
C |
C10 |
N |
Y |
N |
0 |
-2.883 |
0.402 |
-0.525 |
13 |
C9 |
C |
C11 |
N |
Y |
N |
0 |
-1.841 |
0.317 |
0.38 |
14 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.714 |
2.934 |
1.131 |
15 |
O |
O |
O2 |
N |
N |
N |
0 |
0.449 |
-0.971 |
0.106 |
16 |
C1 |
C |
C12 |
N |
Y |
N |
0 |
4.104 |
0.289 |
-0.83 |
17 |
C |
C |
C13 |
N |
N |
N |
0 |
4.177 |
1.601 |
-1.568 |
18 |
N |
N |
N2 |
N |
Y |
N |
0 |
3.974 |
-2.092 |
0.515 |
19 |
C3 |
C |
C14 |
N |
Y |
N |
0 |
5.088 |
-1.764 |
-0.111 |
20 |
C2 |
C |
C15 |
N |
Y |
N |
0 |
5.187 |
-0.573 |
-0.807 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.931 |
1.707 |
-0.279 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.026 |
-1.604 |
1.041 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.702 |
1.74 |
-0.731 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.297 |
2.668 |
1.526 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.205 |
1.474 |
2.268 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.128 |
-0.586 |
2.181 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.008 |
-1.802 |
0.895 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.16 |
-1.936 |
2.516 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.803 |
1.056 |
-1.381 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.899 |
3.551 |
1.853 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.542 |
2.377 |
-0.894 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.857 |
1.505 |
-2.414 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.184 |
1.871 |
-1.928 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.931 |
-2.438 |
-0.086 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.103 |
-0.313 |
-1.316 |
O1I : Chemical Bonds
Total Number of Bonds: 36
O1I : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
O1I |
7gf3 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725337584674) |
Bound ligand
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1 |
1 |
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