Chemical Components in the PDB

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03H : Summary

Code

03H

One-letter code

X

Molecule name

(2S)-2-chloro-4-methylpentanoic acid

Synonyms

(S)-alpha-chloroisocaproate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-chloro-4-methylpentanoic acid
OpenEye OEToolkits 1.7.2 (2S)-2-chloranyl-4-methyl-pentanoic acid

Formula

C6 H11 Cl O2

Formal charge

0

Molecular weight

150.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(C(=O)O)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](Cl)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)O)Cl
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)O)Cl

IUPAC InChI

InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

IUPAC InChI key

CBQBIPRPIHIKPW-YFKPBYRVSA-N
03H

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-28

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned



03H : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.726 -0.622 -0.039
2 C2 C C2 S N N 0 0.416 0.027 0.326
3 C3 C C3 N N N 0 -0.716 -0.626 -0.47
4 C4 C C4 N N N 0 -2.059 -0.055 -0.01
5 C5 C C5 N N N 0 -3.179 -0.614 -0.889
6 C6 C C6 N N N 0 -2.308 -0.451 1.447
7 CL CL CL N N N 0 0.487 1.786 -0.062
8 H2 H H2 N N N 0 0.231 -0.103 1.393
9 H3 H H3 N N N 0 -0.578 -0.421 -1.532
10 H3A H H3A N N N 0 -0.703 -1.703 -0.304
11 H4 H H4 N N N 0 -2.039 1.031 -0.093
12 H5 H H5 N N N 0 -3.198 -1.701 -0.806
13 H5A H H5A N N N 0 -4.135 -0.208 -0.561
14 H5B H H5B N N N 0 -3.001 -0.333 -1.927
15 H6 H H6 N N N 0 -2.328 -1.538 1.53
16 H6A H H6A N N N 0 -1.51 -0.053 2.074
17 H6B H H6B N N N 0 -3.265 -0.044 1.775
18 HO1 H HO1 N N N 0 3.424 -1.378 0.641
19 O1 O O1 N N N 0 2.597 -0.964 0.924
20 O2 O O2 N N N 0 1.995 -0.828 -1.199



03H : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C2 CL C sing 1.8 N N
2 O2 C1 O C doub 1.21 N N
3 O1 C1 O C sing 1.34 N N
4 C1 C2 C C sing 1.51 N N
5 O1 HO1 O H sing 0.97 N N
6 C2 C3 C C sing 1.53 N N
7 C2 H2 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 H3 C H sing 1.09 N N
10 C3 H3A C H sing 1.09 N N
11 C4 C6 C C sing 1.53 N N
12 C4 C5 C C sing 1.53 N N
13 C4 H4 C H sing 1.09 N N
14 C5 H5 C H sing 1.09 N N
15 C5 H5A C H sing 1.09 N N
16 C5 H5B C H sing 1.09 N N
17 C6 H6 C H sing 1.09 N N
18 C6 H6A C H sing 1.09 N N
19 C6 H6B C H sing 1.09 N N



03H : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
03H 3tz0 Open in New Window Bound ligand 1 1
03H 3tz4 Open in New Window Bound ligand 1 1