![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
ALV : Summary
Code ![](/pdbe/static/images/help.png)
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ALV
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One-letter code ![](/pdbe/static/images/help.png)
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A
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Molecule name ![](/pdbe/static/images/help.png)
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(2S)-2-aminopropane-1,1-diol
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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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C3 H9 N O2
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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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91.109 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 |
OC(O)C(N)C |
SMILES
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CACTVS |
3.370 |
C[CH](N)C(O)O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C(O)O)N |
Canonical SMILES
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CACTVS |
3.370 |
C[C@H](N)C(O)O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@@H](C(O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C3H9NO2/c1-2(4)3(5)6/h2-3,5-6H,4H2,1H3/t2-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QEKPBYCXURULNE-REOHCLBHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (6 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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peptide-like
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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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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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ALA
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Defined at ![](/pdbe/static/images/help.png)
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2010-10-07
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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ALV : Atoms of Molecule
Total Number of Atoms: 15
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C |
C |
C |
N |
N |
N |
0 |
-0.655 |
-0.007 |
0.337 |
2 |
N |
N |
N |
N |
N |
N |
0 |
1.482 |
1.17 |
0.126 |
3 |
O |
O |
O |
N |
N |
N |
0 |
-1.393 |
-1.149 |
-0.103 |
4 |
CA |
C |
CA |
S |
N |
N |
0 |
0.724 |
-0.004 |
-0.326 |
5 |
CB |
C |
CB |
N |
N |
N |
0 |
1.478 |
-1.278 |
0.06 |
6 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-1.359 |
1.183 |
-0.024 |
7 |
H |
H |
HN |
N |
N |
N |
0 |
2.398 |
1.195 |
-0.298 |
8 |
H2 |
H |
HNA |
N |
N |
Y |
0 |
0.975 |
2.022 |
-0.059 |
9 |
HO |
H |
HO |
N |
N |
N |
0 |
-2.279 |
-1.215 |
0.278 |
10 |
HA |
H |
HA |
N |
N |
N |
0 |
0.607 |
0.035 |
-1.409 |
11 |
HB1 |
H |
HB |
N |
N |
N |
0 |
0.915 |
-2.149 |
-0.276 |
12 |
HB2 |
H |
HBA |
N |
N |
N |
0 |
2.461 |
-1.276 |
-0.412 |
13 |
HB3 |
H |
HBB |
N |
N |
N |
0 |
1.596 |
-1.316 |
1.143 |
14 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-1.5 |
1.284 |
-0.975 |
15 |
H1 |
H |
H |
N |
N |
N |
0 |
-0.537 |
-0.045 |
1.42 |
ALV : Chemical Bonds
Total Number of Bonds: 14
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O |
C |
O |
C |
sing |
1.43 |
N |
N |
2 |
C |
OXT |
C |
O |
sing |
1.43 |
N |
N |
3 |
C |
CA |
C |
C |
sing |
1.53 |
N |
N |
4 |
CA |
N |
C |
N |
sing |
1.47 |
N |
N |
5 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
6 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
7 |
O |
HO |
O |
H |
sing |
0.97 |
N |
N |
8 |
CB |
CA |
C |
C |
sing |
1.53 |
N |
N |
9 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
10 |
CB |
HB1 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
12 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
13 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
14 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
ALV : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ALV |
1hne ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723833019558) |
Polymer component
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1 |
1 |
ALV |
2rdl ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723833019558) |
Polymer component
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2 |
1 |
ALV |
3i74 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723833019558) |
Polymer component
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2 |
1 |
ALV |
3prk ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723833019558) |
Polymer component
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1 |
1 |
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