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22D : Summary
Code ![](/pdbe/static/images/help.png)
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22D
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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-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}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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C14 H12 N6 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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312.283 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(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3 |
SMILES
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CACTVS |
3.385 |
NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JOAQINSXLLMRCV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (23 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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2013-08-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-03
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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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22D : 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 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-1.731 |
1.956 |
-0.121 |
2 |
N8 |
N |
N8 |
N |
Y |
N |
0 |
-3.012 |
2.034 |
0.184 |
3 |
C8A |
C |
C8A |
N |
Y |
N |
0 |
-3.772 |
0.94 |
0.124 |
4 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-5.082 |
0.977 |
0.427 |
5 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-5.834 |
-0.094 |
0.37 |
6 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-7.161 |
0.021 |
0.693 |
7 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-5.359 |
-1.319 |
0.005 |
8 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-4.055 |
-1.479 |
-0.322 |
9 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-3.615 |
-2.565 |
-0.65 |
10 |
C4A |
C |
C4A |
N |
Y |
N |
0 |
-3.189 |
-0.289 |
-0.265 |
11 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
-1.9 |
-0.348 |
-0.567 |
12 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.165 |
0.744 |
-0.504 |
13 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.3 |
0.681 |
-0.853 |
14 |
N10 |
N |
N10 |
N |
N |
N |
0 |
1.066 |
0.269 |
0.326 |
15 |
CBX |
C |
CBX |
N |
Y |
N |
0 |
2.447 |
0.14 |
0.247 |
16 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
3.174 |
-0.252 |
1.368 |
17 |
CAT |
C |
CAT |
N |
Y |
N |
0 |
4.537 |
-0.38 |
1.293 |
18 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
3.102 |
0.397 |
-0.955 |
19 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
4.464 |
0.265 |
-1.038 |
20 |
CBY |
C |
CBY |
N |
Y |
N |
0 |
5.198 |
-0.117 |
0.089 |
21 |
CBV |
C |
CBV |
N |
N |
N |
0 |
6.662 |
-0.261 |
0.004 |
22 |
OAJ |
O |
OAJ |
N |
N |
N |
0 |
7.233 |
-0.047 |
-1.048 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.117 |
2.843 |
-0.078 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-7.523 |
0.882 |
0.956 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-7.738 |
-0.758 |
0.659 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.959 |
-2.081 |
-0.02 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.451 |
-0.041 |
-1.656 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.638 |
1.664 |
-1.18 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.609 |
0.086 |
1.161 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.663 |
-0.455 |
2.298 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.1 |
-0.684 |
2.164 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.535 |
0.701 |
-1.823 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.971 |
0.469 |
-1.97 |
34 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
7.368 |
-0.629 |
1.091 |
35 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
8.325 |
-0.71 |
0.986 |
22D : Chemical Bonds
Total Number of Bonds: 37
22D : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
22D |
6ofw ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724237869812) |
Bound ligand
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2 |
1 |
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