Chemical Components in the PDB

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1CO : Summary

Code

1CO

One-letter code

X

Molecule name

(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
OpenEye OEToolkits 1.7.6 (3S)-3-methyl-3-oxidanyl-5-sulfanyl-pentanoic acid

Formula

C6 H12 O3 S

Formal charge

0

Molecular weight

164.223 Da

SMILES

TypeProgramVersionDescriptor
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
1CO

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-07

Last modified at

2013-07-12

Status

Released

Obsoleted

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 Open in New Window Bound ligand 1 1
1CO 4i6w Open in New Window Bound ligand 2 1