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NRC : Summary
Code ![](/pdbe/static/images/help.png)
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NRC
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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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methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
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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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C16 H15 Cl N2 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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318.755 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(c1cccc(Cl)c1)C(=O)OC |
SMILES
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CACTVS |
3.385 |
COC(=O)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LOFUGDOYUSJHEA-CQSZACIVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (22 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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NRC : 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 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-3.594 |
-2.425 |
-0.929 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-2.881 |
-0.389 |
0.007 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-2.633 |
-1.548 |
-0.715 |
4 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-4.817 |
-2.242 |
-0.473 |
5 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-5.141 |
-1.112 |
0.255 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-4.163 |
-0.163 |
0.504 |
7 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
1.806 |
0.383 |
0.899 |
8 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
4.222 |
-0.936 |
1.166 |
9 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
2.328 |
-0.323 |
-0.168 |
10 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
4.194 |
-1.869 |
-1.375 |
11 |
C14 |
C |
C9 |
N |
Y |
N |
0 |
3.537 |
-0.983 |
-0.035 |
12 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
3.699 |
-0.229 |
2.232 |
13 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
2.49 |
0.43 |
2.099 |
14 |
C2 |
C |
C12 |
R |
N |
N |
0 |
0.492 |
1.107 |
0.753 |
15 |
C1 |
C |
C13 |
N |
N |
N |
0 |
0.602 |
2.13 |
-0.348 |
16 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.641 |
2.258 |
-0.952 |
17 |
O |
O |
O2 |
N |
N |
N |
0 |
-0.454 |
2.898 |
-0.658 |
18 |
C |
C |
C14 |
N |
N |
N |
0 |
-0.275 |
3.862 |
-1.729 |
19 |
C3 |
C |
C15 |
N |
N |
N |
0 |
-0.592 |
0.116 |
0.412 |
20 |
O2 |
O |
O3 |
N |
N |
N |
0 |
-0.324 |
-1.061 |
0.299 |
21 |
N |
N |
N2 |
N |
N |
N |
0 |
-1.859 |
0.539 |
0.233 |
22 |
C9 |
C |
C16 |
N |
N |
N |
0 |
-4.477 |
1.081 |
1.294 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.643 |
-1.734 |
-1.105 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.576 |
-2.984 |
-0.67 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.146 |
-0.97 |
0.624 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.166 |
-1.45 |
1.27 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.793 |
-0.36 |
-1.105 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.234 |
-0.192 |
3.17 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.082 |
0.981 |
2.933 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.246 |
1.606 |
1.69 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.524 |
4.555 |
-1.465 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.014 |
3.339 |
-2.649 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.202 |
4.417 |
-1.877 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.062 |
1.488 |
0.26 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.803 |
1.869 |
0.615 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.271 |
0.866 |
2.01 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.585 |
1.407 |
1.828 |
NRC : Chemical Bonds
Total Number of Bonds: 38
NRC : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
NRC |
7gen ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725337403825) |
Bound ligand
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1 |
1 |
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