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CRO : Summary
Code ![](/pdbe/static/images/help.png)
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CRO
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One-letter code ![](/pdbe/static/images/help.png)
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TYG
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Molecule name ![](/pdbe/static/images/help.png)
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{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic 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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C15 H17 N3 O5
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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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319.313 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=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2 |
SMILES
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CACTVS |
3.385 |
C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UZCDFHUXSDKGEZ-NGDPAIJVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (23 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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THR
TYR
GLY
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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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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CRO : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-0.887 |
-2.457 |
-1.671 |
2 |
CA1 |
C |
CA1 |
R |
N |
N |
0 |
-1.796 |
-1.613 |
-0.883 |
3 |
CB1 |
C |
CB1 |
R |
N |
N |
0 |
-2.051 |
-2.268 |
0.476 |
4 |
CG1 |
C |
CG1 |
N |
N |
N |
0 |
-2.569 |
-3.693 |
0.267 |
5 |
OG1 |
O |
OG1 |
N |
N |
N |
0 |
-0.832 |
-2.309 |
1.221 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-1.171 |
-0.257 |
-0.678 |
7 |
N2 |
N |
N2 |
N |
N |
N |
0 |
0.1 |
-0.054 |
-0.523 |
8 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-1.871 |
0.916 |
-0.637 |
9 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.996 |
1.927 |
-0.439 |
10 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.248 |
3.115 |
-0.347 |
11 |
CA2 |
C |
CA2 |
N |
N |
N |
0 |
0.327 |
1.285 |
-0.362 |
12 |
CA3 |
C |
CA3 |
N |
N |
N |
0 |
-3.322 |
1.054 |
-0.783 |
13 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-3.974 |
0.96 |
0.572 |
14 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.297 |
0.794 |
1.559 |
15 |
CB2 |
C |
CB2 |
N |
N |
N |
0 |
1.543 |
1.904 |
-0.169 |
16 |
CG2 |
C |
CG2 |
N |
Y |
N |
0 |
2.757 |
1.101 |
-0.008 |
17 |
CD1 |
C |
CD1 |
N |
Y |
N |
0 |
2.709 |
-0.29 |
-0.18 |
18 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
3.973 |
1.721 |
0.313 |
19 |
CE1 |
C |
CE1 |
N |
Y |
N |
0 |
3.85 |
-1.035 |
-0.033 |
20 |
CE2 |
C |
CE2 |
N |
Y |
N |
0 |
5.107 |
0.964 |
0.463 |
21 |
CZ |
C |
CZ |
N |
Y |
N |
0 |
5.054 |
-0.415 |
0.285 |
22 |
OH |
O |
OH |
N |
N |
N |
0 |
6.18 |
-1.158 |
0.429 |
23 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-5.308 |
1.06 |
0.682 |
24 |
H |
H |
HN11 |
N |
N |
N |
0 |
-0.004 |
-2.576 |
-1.198 |
25 |
H2 |
H |
H2 |
N |
N |
Y |
0 |
-1.311 |
-3.349 |
-1.877 |
26 |
HA1 |
H |
HA1 |
N |
N |
N |
0 |
-2.741 |
-1.501 |
-1.415 |
27 |
HB1 |
H |
HB1 |
N |
N |
N |
0 |
-2.793 |
-1.689 |
1.026 |
28 |
HG11 |
H |
HG11 |
N |
N |
N |
0 |
-1.827 |
-4.272 |
-0.283 |
29 |
HG12 |
H |
HG12 |
N |
N |
N |
0 |
-2.75 |
-4.159 |
1.235 |
30 |
HG13 |
H |
HG13 |
N |
N |
N |
0 |
-3.499 |
-3.661 |
-0.301 |
31 |
HOG1 |
H |
HOG1 |
N |
N |
N |
0 |
-0.125 |
-2.81 |
0.791 |
32 |
HA31 |
H |
HA31 |
N |
N |
N |
0 |
-3.551 |
2.021 |
-1.231 |
33 |
HA32 |
H |
HA32 |
N |
N |
N |
0 |
-3.7 |
0.258 |
-1.425 |
34 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-5.681 |
0.994 |
1.572 |
35 |
HB2 |
H |
HB2 |
N |
N |
N |
0 |
1.6 |
2.982 |
-0.138 |
36 |
HD1 |
H |
HD1 |
N |
N |
N |
0 |
1.775 |
-0.772 |
-0.427 |
37 |
HD2 |
H |
HD2 |
N |
N |
N |
0 |
4.017 |
2.792 |
0.442 |
38 |
HE1 |
H |
HE1 |
N |
N |
N |
0 |
3.816 |
-2.106 |
-0.17 |
39 |
HE2 |
H |
HE2 |
N |
N |
N |
0 |
6.044 |
1.44 |
0.71 |
40 |
HOH |
H |
HOH |
N |
N |
N |
0 |
6.682 |
-1.274 |
-0.389 |
CRO : Chemical Bonds
Total Number of Bonds: 41
CRO : Used in PDB Entries
Total Number of PDB Entries: 302
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