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1RG : Summary
Code ![](/pdbe/static/images/help.png)
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1RG
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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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(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic 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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C22 H27 N3 O7 S
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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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477.531 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)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3 |
SMILES
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CACTVS |
3.370 |
C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PGRRQYXTRXQDDJ-SKHPLXCOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (33 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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2009-10-19
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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1RG : Atoms of Molecule
Total Number of Atoms: 60
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 |
-3.342 |
0.427 |
0.687 |
2 |
N |
N |
N |
N |
N |
N |
0 |
-1.288 |
-0.611 |
1.533 |
3 |
O |
O |
O |
N |
N |
N |
0 |
-3.73 |
-0.695 |
0.437 |
4 |
CA |
C |
CA |
S |
N |
N |
0 |
-1.906 |
0.655 |
1.087 |
5 |
CB |
C |
CB |
N |
N |
N |
0 |
-1.069 |
1.093 |
-0.141 |
6 |
CD |
C |
CD |
N |
N |
N |
0 |
0.113 |
-0.637 |
1.075 |
7 |
CG |
C |
CG |
S |
N |
N |
0 |
0.36 |
0.667 |
0.287 |
8 |
CAA |
C |
CAA |
N |
N |
N |
0 |
6.267 |
0.879 |
-1.126 |
9 |
CAB |
C |
CAB |
S |
N |
N |
0 |
6.227 |
0.988 |
0.377 |
10 |
OAC |
O |
OAC |
N |
N |
N |
0 |
6.398 |
1.873 |
-1.799 |
11 |
CAD |
C |
CAD |
S |
N |
N |
0 |
4.974 |
0.287 |
0.906 |
12 |
CAE |
C |
CAE |
R |
N |
N |
0 |
7.471 |
0.322 |
0.97 |
13 |
CAF |
C |
CAF |
N |
N |
N |
0 |
7.431 |
0.432 |
2.495 |
14 |
OAG |
O |
OAG |
N |
N |
N |
0 |
7.5 |
-1.056 |
0.592 |
15 |
CAH |
C |
CAH |
R |
N |
N |
0 |
3.709 |
1.046 |
0.465 |
16 |
CAI |
C |
CAI |
N |
N |
N |
0 |
2.943 |
0.051 |
-0.376 |
17 |
NAJ |
N |
NAJ |
N |
N |
N |
0 |
4.838 |
-1.044 |
0.301 |
18 |
SAK |
S |
SAK |
N |
N |
N |
0 |
1.396 |
0.351 |
-1.163 |
19 |
CAL |
C |
CAL |
N |
N |
N |
0 |
3.636 |
-1.102 |
-0.425 |
20 |
CAM |
C |
CAM |
N |
N |
N |
0 |
3.201 |
-2.248 |
-1.13 |
21 |
CAS |
C |
CAS |
N |
N |
N |
0 |
4.086 |
2.272 |
-0.37 |
22 |
OAT |
O |
OAT |
N |
N |
N |
0 |
2.197 |
-2.197 |
-1.815 |
23 |
OAU |
O |
OAU |
N |
N |
N |
0 |
3.901 |
-3.4 |
-1.044 |
24 |
NAX |
N |
NAX |
N |
N |
N |
0 |
-4.192 |
1.469 |
0.604 |
25 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
-5.494 |
1.273 |
0.129 |
26 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-6.168 |
0.098 |
0.42 |
27 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
-7.466 |
-0.092 |
-0.055 |
28 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
-8.077 |
0.904 |
-0.821 |
29 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
-7.396 |
2.07 |
-1.106 |
30 |
CBD |
C |
CBD |
N |
Y |
N |
0 |
-6.112 |
2.26 |
-0.63 |
31 |
CBE |
C |
CBE |
N |
N |
N |
0 |
-8.193 |
-1.342 |
0.25 |
32 |
OBF |
O |
OBF |
N |
N |
N |
0 |
-9.446 |
-1.523 |
-0.21 |
33 |
OBG |
O |
OBG |
N |
N |
N |
0 |
-7.659 |
-2.206 |
0.917 |
34 |
HN |
H |
HN |
N |
N |
N |
0 |
-1.342 |
-0.705 |
2.537 |
35 |
HA |
H |
HA |
N |
N |
N |
0 |
-1.848 |
1.406 |
1.875 |
36 |
HB |
H |
HB |
N |
N |
N |
0 |
-1.383 |
0.56 |
-1.038 |
37 |
HBA |
H |
HBA |
N |
N |
N |
0 |
-1.126 |
2.171 |
-0.288 |
38 |
HD |
H |
HD |
N |
N |
N |
0 |
0.783 |
-0.685 |
1.934 |
39 |
HDA |
H |
HDA |
N |
N |
N |
0 |
0.275 |
-1.498 |
0.427 |
40 |
HG |
H |
HG |
N |
N |
N |
0 |
0.813 |
1.424 |
0.928 |
41 |
HAA |
H |
HAA |
N |
N |
N |
0 |
6.179 |
-0.087 |
-1.6 |
42 |
HAB |
H |
HAB |
N |
N |
N |
0 |
6.205 |
2.039 |
0.665 |
43 |
HAD |
H |
HAD |
N |
N |
N |
0 |
5.012 |
0.211 |
1.992 |
44 |
HAE |
H |
HAE |
N |
N |
N |
0 |
8.364 |
0.821 |
0.593 |
45 |
HAF |
H |
HAF |
N |
N |
N |
0 |
8.317 |
-0.042 |
2.917 |
46 |
HAFA |
H |
HAFA |
N |
N |
N |
0 |
7.409 |
1.483 |
2.783 |
47 |
HAFB |
H |
HAFB |
N |
N |
N |
0 |
6.538 |
-0.067 |
2.872 |
48 |
HOAG |
H |
HOAG |
N |
N |
N |
0 |
8.264 |
-1.541 |
0.933 |
49 |
HAH |
H |
HAH |
N |
N |
N |
0 |
3.122 |
1.343 |
1.334 |
50 |
HNAJ |
H |
HNAJ |
N |
N |
N |
0 |
5.476 |
-1.769 |
0.388 |
51 |
HAS |
H |
HAS |
N |
N |
N |
0 |
4.48 |
1.949 |
-1.333 |
52 |
HASA |
H |
HASA |
N |
N |
N |
0 |
3.202 |
2.89 |
-0.527 |
53 |
HASB |
H |
HASB |
N |
N |
N |
0 |
4.844 |
2.851 |
0.157 |
54 |
HNAX |
H |
HNAX |
N |
N |
N |
0 |
-3.902 |
2.355 |
0.872 |
55 |
HAZ |
H |
HAZ |
N |
N |
N |
0 |
-5.691 |
-0.668 |
1.013 |
56 |
HBB |
H |
HBB |
N |
N |
N |
0 |
-9.081 |
0.76 |
-1.192 |
57 |
HBC |
H |
HBC |
N |
N |
N |
0 |
-7.87 |
2.839 |
-1.699 |
58 |
HBD |
H |
HBD |
N |
N |
N |
0 |
-5.587 |
3.177 |
-0.852 |
59 |
HOAU |
H |
HOAU |
N |
N |
N |
0 |
3.527 |
-4.127 |
-1.56 |
60 |
HOBF |
H |
HOBF |
N |
N |
N |
0 |
-9.88 |
-2.356 |
0.016 |
1RG : Chemical Bonds
Total Number of Bonds: 62
1RG : Used in PDB Entries
Total Number of PDB Entries: 12
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