|
1CO : Summary
Code
|
1CO
|
One-letter code
|
X
|
Molecule name
|
(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
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Systematic names
|
|
Formula
|
C6 H12 O3 S
|
Formal charge
|
0
|
Molecular weight
|
164.223 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CC(O)(C)CCS |
SMILES
|
CACTVS |
3.370 |
C[C](O)(CCS)CC(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(CCS)(CC(=O)O)O |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@@](O)(CCS)CC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@](CCS)(CC(=O)O)O |
|
IUPAC InChI | InChI=1S/C6H12O3S/c1-6(9,2-3-10)4-5(7)8/h9-10H,2-4H2,1H3,(H,7,8)/t6-/m1/s1 |
IUPAC InChI key | MCHPXVGJHBKMNR-ZCFIWIBFSA-N |
|
wwPDB Information |
Atom count
|
22 (10 without Hydrogen)
|
Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-12-07
|
Last modified at
|
2013-07-12
|
Status
|
Released
|
Obsoleted
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Not Assigned
|
|
|
1CO : Atoms of Molecule
Total Number of Atoms: 22
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C2 |
N |
N |
N |
0 |
1.123 |
-0.593 |
-0.037 |
2 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.338 |
1.014 |
1.199 |
3 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-2.691 |
-0.256 |
0.031 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-1.35 |
-0.944 |
0.022 |
5 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-0.238 |
0.106 |
-0.029 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
2.235 |
0.456 |
0.038 |
7 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-3.818 |
-0.983 |
0.073 |
8 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-2.751 |
0.951 |
-0.001 |
9 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-0.378 |
0.891 |
-1.214 |
10 |
S2 |
S |
S2 |
N |
N |
N |
0 |
3.849 |
-0.373 |
0.027 |
11 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.194 |
-1.26 |
0.822 |
12 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.229 |
-1.17 |
-0.956 |
13 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.454 |
1.762 |
1.163 |
14 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.307 |
1.512 |
1.205 |
15 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.231 |
0.415 |
2.103 |
16 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.243 |
-1.543 |
0.927 |
17 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.279 |
-1.591 |
-0.853 |
18 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.164 |
1.123 |
-0.821 |
19 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.129 |
1.033 |
0.956 |
20 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.654 |
-0.497 |
0.077 |
21 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.325 |
0.38 |
-2.033 |
22 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.716 |
0.653 |
0.097 |
1CO : Chemical Bonds
Total Number of Bonds: 21
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O3 |
C5 |
O |
C |
doub |
1.21 |
N |
N |
2 |
C4 |
C5 |
C |
C |
sing |
1.51 |
N |
N |
3 |
C4 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
4 |
C5 |
O4 |
C |
O |
sing |
1.34 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C2 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
7 |
S2 |
C1 |
S |
C |
sing |
1.81 |
N |
N |
8 |
C3 |
O7 |
C |
O |
sing |
1.43 |
N |
N |
9 |
C3 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
10 |
C2 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C6 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C6 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C6 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C4 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C4 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C1 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C1 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
19 |
O4 |
H10 |
O |
H |
sing |
0.97 |
N |
N |
20 |
O7 |
H11 |
O |
H |
sing |
0.97 |
N |
N |
21 |
S2 |
H12 |
S |
H |
sing |
1.35 |
N |
N |
1CO : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1CO |
4i4b |
Bound ligand
|
1 |
1 |
1CO |
4i6w |
Bound ligand
|
2 |
1 |
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