Chemical Components in the PDB

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WJ1 : Summary

Code

WJ1

One-letter code

X

Molecule name

(S)-2-chloro-3-phenylpropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-chloranyl-3-phenyl-propanoic acid

Formula

C9 H9 Cl O2

Formal charge

0

Molecular weight

184.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 OC(=O)[CH](Cl)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)O)Cl
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H](Cl)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)O)Cl

IUPAC InChI

InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1

IUPAC InChI key

LIDRHDRWTSPELB-QMMMGPOBSA-N
WJ1

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-02

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned



WJ1 : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 3.43 1.034 -0.844
2 C9 C C9 N N N 0 2.618 0.479 0.069
3 O1 O O1 N N N 0 3.034 0.231 1.176
4 C8 C C8 S N N 0 1.188 0.165 -0.286
5 CL1 CL CL1 N N N 0 1.005 -1.612 -0.527
6 C7 C C7 N N N 0 0.268 0.623 0.848
7 C6 C C6 N Y N 0 -1.169 0.422 0.441
8 C1 C C1 N Y N 0 -1.805 -0.773 0.72
9 C5 C C5 N Y N 0 -1.853 1.435 -0.205
10 C4 C C4 N Y N 0 -3.171 1.25 -0.577
11 C3 C C3 N Y N 0 -3.806 0.053 -0.304
12 C2 C C2 N Y N 0 -3.123 -0.958 0.347
13 H1 H H1 N N N 0 4.339 1.217 -0.57
14 H2 H H2 N N N 0 0.919 0.686 -1.205
15 H3 H H3 N N N 0 0.478 0.04 1.744
16 H4 H H4 N N N 0 0.443 1.679 1.053
17 H5 H H5 N N N 0 -1.272 -1.563 1.228
18 H6 H H6 N N N 0 -1.358 2.371 -0.418
19 H8 H H8 N N N 0 -4.836 -0.091 -0.595
20 H7 H H7 N N N 0 -3.706 2.042 -1.081
21 H9 H H9 N N N 0 -3.62 -1.892 0.564



WJ1 : 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 O1 C9 O C doub 1.21 N N
2 O2 C9 O C sing 1.34 N N
3 C9 C8 C C sing 1.51 N N
4 CL1 C8 CL C sing 1.8 N N
5 C8 C7 C C sing 1.53 N N
6 C7 C6 C C sing 1.51 N N
7 C6 C1 C C doub 1.38 N Y
8 C6 C5 C C sing 1.38 N Y
9 C1 C2 C C sing 1.38 N Y
10 C5 C4 C C doub 1.38 N Y
11 C2 C3 C C doub 1.38 N Y
12 C4 C3 C C sing 1.38 N Y
13 O2 H1 O H sing 0.97 N N
14 C8 H2 C H sing 1.09 N N
15 C7 H3 C H sing 1.09 N N
16 C7 H4 C H sing 1.09 N N
17 C1 H5 C H sing 1.08 N N
18 C5 H6 C H sing 1.08 N N
19 C4 H7 C H sing 1.08 N N
20 C3 H8 C H sing 1.08 N N
21 C2 H9 C H sing 1.08 N N



WJ1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
WJ1 4dzy Open in New Window Bound ligand 1 1
WJ1 4e02 Open in New Window Bound ligand 1 1