![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
12N : Summary
Code ![](/pdbe/static/images/help.png)
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12N
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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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(2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic 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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C8 H15 N 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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173.21 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)C(O)C(N)CC1CCC1 |
SMILES
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CACTVS |
3.370 |
N[CH](CC1CCC1)[CH](O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1CC(C1)CC(C(C(=O)O)O)N |
Canonical SMILES
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CACTVS |
3.370 |
N[C@@H](CC1CCC1)[C@@H](O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1CC(C1)C[C@@H]([C@H](C(=O)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H15NO3/c9-6(7(10)8(11)12)4-5-2-1-3-5/h5-7,10H,1-4,9H2,(H,11,12)/t6-,7+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GKGGRKROASKKFG-NKWVEPMBSA-N |
Is part of ![](/pdbe/static/images/help.png) |
MCX
, U5G
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (12 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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2012-10-01
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Last modified at ![](/pdbe/static/images/help.png)
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2012-10-01
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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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12N : Atoms of Molecule
Total Number of Atoms: 27
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N29 |
N |
N29 |
N |
N |
N |
0 |
-0.207 |
-0.489 |
-1.233 |
2 |
C30 |
C |
C30 |
S |
N |
N |
0 |
-0.252 |
-0.285 |
0.221 |
3 |
C31 |
C |
C31 |
N |
N |
N |
0 |
0.998 |
0.475 |
0.669 |
4 |
C32 |
C |
C32 |
N |
N |
N |
0 |
2.236 |
-0.387 |
0.419 |
5 |
C33 |
C |
C33 |
N |
N |
N |
0 |
3.543 |
0.254 |
0.914 |
6 |
C34 |
C |
C34 |
N |
N |
N |
0 |
2.801 |
-0.256 |
-1.005 |
7 |
C35 |
C |
C35 |
N |
N |
N |
0 |
4.201 |
-0.286 |
-0.366 |
8 |
O36 |
O |
O36 |
N |
N |
N |
0 |
-1.452 |
1.791 |
-0.073 |
9 |
C37 |
C |
C37 |
R |
N |
N |
0 |
-1.499 |
0.523 |
0.584 |
10 |
O38 |
O |
O38 |
N |
N |
N |
0 |
-3.441 |
0.234 |
-0.718 |
11 |
C40 |
C |
C40 |
N |
N |
N |
0 |
-2.73 |
-0.226 |
0.143 |
12 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-0.989 |
-1.045 |
-1.545 |
13 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-0.288 |
-1.253 |
0.722 |
14 |
H39 |
H |
H39 |
N |
N |
N |
0 |
1.08 |
1.403 |
0.103 |
15 |
H40 |
H |
H40 |
N |
N |
N |
0 |
0.922 |
0.704 |
1.732 |
16 |
H41 |
H |
H41 |
N |
N |
N |
0 |
2.106 |
-1.42 |
0.744 |
17 |
H42 |
H |
H42 |
N |
N |
N |
0 |
3.506 |
1.342 |
0.96 |
18 |
H43 |
H |
H43 |
N |
N |
N |
0 |
3.931 |
-0.195 |
1.829 |
19 |
H44 |
H |
H44 |
N |
N |
N |
0 |
2.591 |
-1.118 |
-1.639 |
20 |
H45 |
H |
H45 |
N |
N |
N |
0 |
2.559 |
0.692 |
-1.486 |
21 |
H46 |
H |
H46 |
N |
N |
N |
0 |
4.905 |
0.41 |
-0.822 |
22 |
H47 |
H |
H47 |
N |
N |
N |
0 |
4.609 |
-1.291 |
-0.257 |
23 |
H48 |
H |
H48 |
N |
N |
N |
0 |
-1.421 |
1.734 |
-1.037 |
24 |
H49 |
H |
H49 |
N |
N |
N |
0 |
-1.533 |
0.674 |
1.663 |
25 |
H2 |
H |
H2 |
N |
N |
Y |
0 |
-0.174 |
0.394 |
-1.721 |
26 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-3.036 |
-1.405 |
0.708 |
27 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-3.836 |
-1.848 |
0.392 |
12N : Chemical Bonds
Total Number of Bonds: 27
12N : Used in PDB Entries
Total Number of PDB Entries: 0
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