![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
04V : Summary
Code ![](/pdbe/static/images/help.png)
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04V
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One-letter code ![](/pdbe/static/images/help.png)
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P
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Molecule name ![](/pdbe/static/images/help.png)
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(2S)-pyrrolidine-2-carboximidic 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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C5 H10 N2 O
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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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114.146 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 |
[N@H]=C(O)C1NCCC1 |
SMILES
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CACTVS |
3.385 |
OC(=N)[CH]1CCCN1 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
C1CC(NC1)C(=N)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=N)[C@@H]1CCCN1 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
[H]/N=C(/[C@@H]1CCCN1)\O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VLJNHYLEOZPXFW-BYPYZUCNSA-N |
Is part of ![](/pdbe/static/images/help.png) |
4I4
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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18 (8 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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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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PRO
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Defined at ![](/pdbe/static/images/help.png)
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2012-10-02
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Last modified at ![](/pdbe/static/images/help.png)
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2019-04-14
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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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04V : Atoms of Molecule
Total Number of Atoms: 18
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N7 |
N |
N |
N |
N |
N |
0 |
-0.795 |
-1.137 |
-0.167 |
2 |
C6 |
C |
CD |
N |
N |
N |
0 |
-2.208 |
-0.702 |
-0.109 |
3 |
C5 |
C |
CG |
N |
N |
N |
0 |
-2.205 |
0.802 |
0.221 |
4 |
C4 |
C |
CB |
N |
N |
N |
0 |
-0.712 |
1.192 |
0.315 |
5 |
C3 |
C |
CA |
S |
N |
N |
0 |
-0.011 |
0.079 |
-0.505 |
6 |
C1 |
C |
C |
N |
N |
N |
0 |
1.424 |
-0.076 |
-0.072 |
7 |
N2 |
N |
N2 |
N |
N |
N |
0 |
1.839 |
-1.207 |
0.391 |
8 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
2.274 |
0.966 |
-0.169 |
9 |
H61C |
H |
HD2 |
N |
N |
N |
0 |
-2.687 |
-0.869 |
-1.074 |
10 |
H62C |
H |
HD3 |
N |
N |
N |
0 |
-2.734 |
-1.253 |
0.67 |
11 |
H3 |
H |
HA |
N |
N |
N |
0 |
-0.072 |
0.291 |
-1.572 |
12 |
H51C |
H |
HG2 |
N |
N |
N |
0 |
-2.694 |
1.365 |
-0.574 |
13 |
H52C |
H |
HG3 |
N |
N |
N |
0 |
-2.703 |
0.98 |
1.174 |
14 |
H41C |
H |
HB2 |
N |
N |
N |
0 |
-0.54 |
2.169 |
-0.136 |
15 |
H42C |
H |
HB3 |
N |
N |
N |
0 |
-0.374 |
1.179 |
1.351 |
16 |
H21N |
H |
HN2 |
N |
N |
N |
0 |
2.763 |
-1.307 |
0.67 |
17 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
3.172 |
0.771 |
0.132 |
18 |
H2 |
H |
H |
N |
N |
Y |
0 |
-0.5 |
-1.523 |
0.717 |
04V : Chemical Bonds
Total Number of Bonds: 18
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N7 |
C6 |
N |
C |
sing |
1.48 |
N |
N |
2 |
N7 |
C3 |
N |
C |
sing |
1.49 |
N |
N |
3 |
C6 |
C5 |
C |
C |
sing |
1.54 |
N |
N |
4 |
C5 |
C4 |
C |
C |
sing |
1.55 |
N |
N |
5 |
C4 |
C3 |
C |
C |
sing |
1.55 |
N |
N |
6 |
C3 |
C1 |
C |
C |
sing |
1.51 |
N |
N |
7 |
C1 |
N2 |
C |
N |
doub |
1.29 |
N |
N |
8 |
C1 |
OXT |
C |
O |
sing |
1.35 |
N |
N |
9 |
C6 |
H61C |
C |
H |
sing |
1.09 |
N |
N |
10 |
C6 |
H62C |
C |
H |
sing |
1.09 |
N |
N |
11 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C5 |
H51C |
C |
H |
sing |
1.09 |
N |
N |
13 |
C5 |
H52C |
C |
H |
sing |
1.09 |
N |
N |
14 |
C4 |
H41C |
C |
H |
sing |
1.09 |
N |
N |
15 |
C4 |
H42C |
C |
H |
sing |
1.09 |
N |
N |
16 |
N2 |
H21N |
N |
H |
sing |
0.97 |
N |
N |
17 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
18 |
N7 |
H2 |
N |
H |
sing |
1.01 |
N |
N |
04V : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
04V |
4bcb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1726173504125) |
Sub-component
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1 |
1 |
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