![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
C8A : Summary
Code ![](/pdbe/static/images/help.png)
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C8A
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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-benzylphenyl)amino]methylene}bis(phosphonic 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 H17 N O6 P2
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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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357.235 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 |
c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2 |
SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UUWAWXLKQDUPIO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (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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2017-09-18
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-11
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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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C8A : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
Y |
N |
0 |
-2.52 |
-1.382 |
0.682 |
2 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
-4.95 |
0.799 |
0.98 |
3 |
C15 |
C |
C3 |
N |
Y |
N |
0 |
-6.249 |
1.514 |
-0.899 |
4 |
C17 |
C |
C4 |
N |
Y |
N |
0 |
-5.339 |
-0.7 |
-0.846 |
5 |
O01 |
O |
O1 |
N |
N |
N |
0 |
0.53 |
1.899 |
0.35 |
6 |
P02 |
P |
P1 |
N |
N |
N |
0 |
2.052 |
1.547 |
-0.04 |
7 |
O03 |
O |
O2 |
N |
N |
N |
0 |
2.26 |
1.791 |
-1.485 |
8 |
O04 |
O |
O3 |
N |
N |
N |
0 |
3.053 |
2.478 |
0.811 |
9 |
C05 |
C |
C5 |
N |
N |
N |
0 |
2.386 |
-0.205 |
0.335 |
10 |
N06 |
N |
N1 |
N |
N |
N |
0 |
1.476 |
-1.052 |
-0.439 |
11 |
C07 |
C |
C6 |
N |
Y |
N |
0 |
0.135 |
-1.163 |
-0.063 |
12 |
C08 |
C |
C7 |
N |
Y |
N |
0 |
-0.338 |
-0.466 |
1.041 |
13 |
C09 |
C |
C8 |
N |
Y |
N |
0 |
-1.664 |
-0.578 |
1.411 |
14 |
C11 |
C |
C9 |
N |
N |
N |
0 |
-3.967 |
-1.501 |
1.088 |
15 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
-4.774 |
-0.438 |
0.388 |
16 |
C14 |
C |
C11 |
N |
Y |
N |
0 |
-5.689 |
1.774 |
0.338 |
17 |
C16 |
C |
C12 |
N |
Y |
N |
0 |
-6.07 |
0.279 |
-1.493 |
18 |
C18 |
C |
C13 |
N |
Y |
N |
0 |
-2.054 |
-2.073 |
-0.422 |
19 |
C19 |
C |
C14 |
N |
Y |
N |
0 |
-0.729 |
-1.966 |
-0.796 |
20 |
P20 |
P |
P2 |
N |
N |
N |
0 |
4.11 |
-0.603 |
-0.106 |
21 |
O21 |
O |
O4 |
N |
N |
N |
0 |
4.318 |
-0.359 |
-1.551 |
22 |
O22 |
O |
O5 |
N |
N |
N |
0 |
5.11 |
0.328 |
0.744 |
23 |
O23 |
O |
O6 |
N |
N |
N |
0 |
4.405 |
-2.151 |
0.225 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.512 |
1.001 |
1.947 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-6.828 |
2.276 |
-1.4 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.202 |
-1.666 |
-1.309 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.129 |
1.375 |
-0.125 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.989 |
2.321 |
0.627 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.233 |
-0.385 |
1.399 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.804 |
-1.537 |
-1.213 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.331 |
0.162 |
1.611 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.032 |
-0.036 |
2.27 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.343 |
-2.485 |
0.808 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.054 |
-1.372 |
2.167 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.831 |
2.738 |
0.803 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-6.511 |
0.075 |
-2.458 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.727 |
-2.697 |
-0.991 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.365 |
-2.509 |
-1.656 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
6.047 |
0.171 |
0.56 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.288 |
-2.383 |
1.156 |
C8A : Chemical Bonds
Total Number of Bonds: 41
C8A : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
C8A |
6b18 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724398525404) |
Bound ligand
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1 |
1 |
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