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IPL : Summary
Code ![](/pdbe/static/images/help.png)
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IPL
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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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INDOLE-3-PROPANOL PHOSPHATE
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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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C11 H14 N O4 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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255.207 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 |
10.04 |
O=P(O)(O)OCCCc2c1ccccc1nc2 |
SMILES
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CACTVS |
3.341 |
O[P](O)(=O)OCCCc1c[nH]c2ccccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[P](O)(=O)OCCCc1c[nH]c2ccccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NKEZSFZOUIIZFL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (17 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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2000-06-30
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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IPL : Atoms of Molecule
Total Number of Atoms: 31
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 |
-1.872 |
-0.391 |
-3.792 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-2.084 |
0.03 |
-2.507 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-0.924 |
0.425 |
-1.958 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
1.491 |
0.469 |
-3.005 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
2.2 |
0.187 |
-4.139 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.561 |
-0.322 |
-5.261 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
0.203 |
-0.553 |
-5.252 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-0.537 |
-0.274 |
-4.109 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
0.113 |
0.248 |
-2.976 |
10 |
C1' |
C |
C1' |
N |
N |
N |
0 |
-0.234 |
0.337 |
1.806 |
11 |
C2' |
C |
C2' |
N |
N |
N |
0 |
-0.432 |
-0.203 |
0.388 |
12 |
C3' |
C |
C3' |
N |
N |
N |
0 |
-0.729 |
0.957 |
-0.562 |
13 |
P |
P |
P |
N |
N |
N |
0 |
0.239 |
-0.109 |
4.16 |
14 |
O1P |
O |
O1P |
N |
N |
N |
0 |
1.366 |
0.849 |
4.134 |
15 |
O2P |
O |
O2P |
N |
N |
N |
0 |
0.557 |
-1.281 |
5.217 |
16 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-1.107 |
0.656 |
4.597 |
17 |
O4P |
O |
O4P |
N |
N |
N |
0 |
0.043 |
-0.747 |
2.694 |
18 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-2.559 |
-0.723 |
-4.39 |
19 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.042 |
0.042 |
-2.009 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.995 |
0.865 |
-2.136 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.265 |
0.363 |
-4.163 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.135 |
-0.54 |
-6.15 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.284 |
-0.951 |
-6.13 |
24 |
H1'1 |
H |
1H1' |
N |
N |
N |
0 |
-1.14 |
0.848 |
2.13 |
25 |
H1'2 |
H |
2H1' |
N |
N |
N |
0 |
0.601 |
1.037 |
1.815 |
26 |
H2'1 |
H |
1H2' |
N |
N |
N |
0 |
0.474 |
-0.715 |
0.065 |
27 |
H2'2 |
H |
2H2' |
N |
N |
N |
0 |
-1.267 |
-0.903 |
0.38 |
28 |
H3'1 |
H |
1H3' |
N |
N |
N |
0 |
-1.635 |
1.469 |
-0.238 |
29 |
H3'2 |
H |
2H3' |
N |
N |
N |
0 |
0.105 |
1.657 |
-0.553 |
30 |
HOP2 |
H |
2HOP |
N |
N |
N |
0 |
0.667 |
-0.858 |
6.079 |
31 |
HOP3 |
H |
3HOP |
N |
N |
N |
0 |
-1.814 |
-0.003 |
4.601 |
IPL : Chemical Bonds
Total Number of Bonds: 32
IPL : Used in PDB Entries
Total Number of PDB Entries: 5
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