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89C : Summary
Code ![](/pdbe/static/images/help.png)
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89C
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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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4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one
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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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C17 H15 N O4
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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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297.305 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RYPRBMJTFFTZNM-UHFFFAOYSA-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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2017-05-18
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Last modified at ![](/pdbe/static/images/help.png)
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2018-06-15
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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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89C : 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 |
C21 |
C |
C1 |
N |
Y |
N |
0 |
-3.513 |
-0.877 |
0.379 |
2 |
C10 |
C |
C2 |
N |
N |
N |
0 |
1.322 |
1.394 |
1.067 |
3 |
C11 |
C |
C3 |
N |
N |
N |
0 |
2.456 |
2.104 |
0.652 |
4 |
C15 |
C |
C4 |
N |
Y |
N |
0 |
4.374 |
-0.332 |
-1.219 |
5 |
C14 |
C |
C5 |
N |
Y |
N |
0 |
3.36 |
0.235 |
-0.457 |
6 |
C01 |
C |
C6 |
N |
N |
N |
0 |
-5.002 |
1.691 |
-1.779 |
7 |
O02 |
O |
O1 |
N |
N |
N |
0 |
-4.905 |
0.533 |
-0.947 |
8 |
C03 |
C |
C7 |
N |
Y |
N |
0 |
-3.678 |
0.237 |
-0.439 |
9 |
C04 |
C |
C8 |
N |
Y |
N |
0 |
-2.592 |
1.045 |
-0.737 |
10 |
C05 |
C |
C9 |
N |
Y |
N |
0 |
-1.345 |
0.746 |
-0.222 |
11 |
C06 |
C |
C10 |
N |
Y |
N |
0 |
-1.177 |
-0.365 |
0.594 |
12 |
N07 |
N |
N1 |
N |
N |
N |
0 |
0.087 |
-0.666 |
1.115 |
13 |
C08 |
C |
C11 |
N |
N |
N |
0 |
0.24 |
-1.757 |
2.08 |
14 |
C09 |
C |
C12 |
N |
N |
N |
0 |
1.186 |
0.064 |
0.719 |
15 |
O12 |
O |
O2 |
N |
N |
N |
0 |
2.567 |
3.277 |
0.964 |
16 |
O13 |
O |
O3 |
N |
N |
N |
0 |
3.424 |
1.53 |
-0.08 |
17 |
C16 |
C |
C13 |
N |
Y |
N |
0 |
4.288 |
-1.653 |
-1.605 |
18 |
C17 |
C |
C14 |
N |
Y |
N |
0 |
3.207 |
-2.433 |
-1.224 |
19 |
C18 |
C |
C15 |
N |
Y |
N |
0 |
2.185 |
-1.887 |
-0.477 |
20 |
C19 |
C |
C16 |
N |
Y |
N |
0 |
2.255 |
-0.549 |
-0.088 |
21 |
C20 |
C |
C17 |
N |
Y |
N |
0 |
-2.264 |
-1.173 |
0.899 |
22 |
O22 |
O |
O4 |
N |
N |
N |
0 |
-4.578 |
-1.67 |
0.672 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.562 |
1.882 |
1.659 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.228 |
0.262 |
-1.508 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.348 |
1.572 |
-2.643 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.031 |
1.811 |
-2.115 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.699 |
2.571 |
-1.212 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.721 |
1.909 |
-1.371 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.499 |
1.375 |
-0.458 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.345 |
-2.702 |
1.547 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.128 |
-1.582 |
2.688 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.638 |
-1.798 |
2.724 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.079 |
-2.089 |
-2.197 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.153 |
-3.466 |
-1.534 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.336 |
-2.491 |
-0.195 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.134 |
-2.038 |
1.533 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.712 |
-2.395 |
0.046 |
89C : Chemical Bonds
Total Number of Bonds: 39
89C : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
89C |
5xkh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724465218534) |
Bound ligand
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2 |
1 |
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