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CCZ : Summary
Code ![](/pdbe/static/images/help.png)
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CCZ
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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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phenyl (4-carbamimidoylbenzyl)phosphonate
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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 H15 N2 O3 P
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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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290.254 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=P(O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2 |
SMILES
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CACTVS |
3.370 |
NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O |
Canonical SMILES
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CACTVS |
3.370 |
NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
[H]/N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H15N2O3P/c15-14(16)12-8-6-11(7-9-12)10-20(17,18)19-13-4-2-1-3-5-13/h1-9H,10H2,(H3,15,16)(H,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WWKGYQUWQUONHG-UHFFFAOYSA-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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2010-07-27
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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CCZ : 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 |
P |
P |
P |
N |
N |
N |
0 |
-1.097 |
-0.27 |
0.448 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
5.363 |
0.288 |
-0.745 |
3 |
N1 |
N |
N1 |
N |
N |
N |
0 |
5.976 |
-0.689 |
-1.349 |
4 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
4.038 |
0.059 |
-0.123 |
5 |
N2 |
N |
N2 |
N |
N |
N |
0 |
5.946 |
1.535 |
-0.684 |
6 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.377 |
1.105 |
0.52 |
7 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.143 |
0.886 |
1.098 |
8 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.561 |
-0.368 |
1.039 |
9 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.213 |
-1.409 |
0.403 |
10 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
3.445 |
-1.201 |
-0.183 |
11 |
C8 |
C |
C8 |
N |
N |
N |
0 |
0.213 |
-0.6 |
1.672 |
12 |
C01 |
C |
C01 |
N |
Y |
N |
0 |
-3.58 |
-0.056 |
0.354 |
13 |
C02 |
C |
C02 |
N |
Y |
N |
0 |
-4.025 |
1.258 |
0.303 |
14 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
-5.085 |
1.595 |
-0.516 |
15 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
-5.703 |
0.626 |
-1.284 |
16 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
-5.261 |
-0.683 |
-1.235 |
17 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
-4.197 |
-1.025 |
-0.423 |
18 |
OP1 |
O |
OP1 |
N |
N |
N |
0 |
-0.929 |
1.096 |
-0.098 |
19 |
OP2 |
O |
OP2 |
N |
N |
N |
0 |
-2.537 |
-0.39 |
1.158 |
20 |
OP3 |
O |
OP3 |
N |
N |
Y |
0 |
-0.997 |
-1.342 |
-0.748 |
21 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
6.843 |
-0.539 |
-1.756 |
22 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
6.814 |
1.684 |
-1.091 |
23 |
HN2A |
H |
HN2A |
N |
N |
N |
0 |
5.49 |
2.262 |
-0.234 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.829 |
2.085 |
0.567 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.63 |
1.695 |
1.596 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.754 |
-2.386 |
0.361 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.95 |
-2.014 |
-0.683 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.092 |
0.068 |
2.524 |
29 |
H8A |
H |
H8A |
N |
N |
N |
0 |
0.144 |
-1.635 |
2.008 |
30 |
H02 |
H |
H02 |
N |
N |
N |
0 |
-3.543 |
2.015 |
0.904 |
31 |
H03 |
H |
H03 |
N |
N |
N |
0 |
-5.432 |
2.617 |
-0.555 |
32 |
H04 |
H |
H04 |
N |
N |
N |
0 |
-6.532 |
0.892 |
-1.923 |
33 |
H05 |
H |
H05 |
N |
N |
N |
0 |
-5.745 |
-1.439 |
-1.836 |
34 |
H06 |
H |
H06 |
N |
N |
N |
0 |
-3.85 |
-2.047 |
-0.389 |
35 |
HOP3 |
H |
HOP3 |
N |
N |
Y |
0 |
-1.099 |
-2.26 |
-0.463 |
CCZ : Chemical Bonds
Total Number of Bonds: 36
CCZ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CCZ |
3ncl ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724184745794) |
Bound ligand
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1 |
1 |
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