Chemical Components in the PDB

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CLK : Summary

Code

CLK

One-letter code

X

Molecule name

ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R,2R)-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloroacetamide
OpenEye OEToolkits 1.5.0 N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxy-propan-2-yl]-2,2-dichloro-ethanamide

Formula

C11 H14 Cl2 N2 O3

Formal charge

0

Molecular weight

293.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO
SMILES CACTVS 3.341 Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N

IUPAC InChI

InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1

IUPAC InChI key

BFLNGKUCFYKCFZ-RKDXNWHRSA-N
CLK

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CLK : Atoms of Molecule

Total Number of Atoms: 32
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 1.234 -0.295 2.224
2 CL1A CL CL1A N N N 0 2.279 0.736 3.269
3 CL1B CL CL1B N N N 0 0.339 -1.477 3.25
4 C2 C C2 N N N 0 0.25 0.573 1.484
5 O2 O O2 N N N 0 0.258 1.774 1.649
6 N2 N N2 N N N 0 -0.637 0.014 0.638
7 C3 C C3 R N N 0 -1.594 0.859 -0.081
8 C4 C C4 N N N 0 -2.868 1.01 0.75
9 O4 O O4 N N N 0 -3.445 -0.277 0.975
10 C5 C C5 R N N 0 -1.935 0.211 -1.425
11 O5 O O5 N N N 0 -2.512 -1.076 -1.199
12 C6 C C6 N Y N 0 -0.68 0.062 -2.245
13 C7 C C7 N Y N 0 -0.288 1.079 -3.097
14 C8 C C8 N Y N 0 0.862 0.946 -3.849
15 C9 C C9 N Y N 0 1.625 -0.209 -3.75
16 N9 N N9 N N N 0 2.789 -0.347 -4.51
17 C10 C C10 N Y N 0 1.226 -1.231 -2.897
18 C11 C C11 N Y N 0 0.077 -1.089 -2.143
19 H1 H H1 N N N 0 1.855 -0.833 1.508
20 H2 H H2 N N N 0 -0.643 -0.946 0.505
21 H3 H H3 N N N 0 -1.153 1.841 -0.253
22 H4C1 H 1H4C N N N 0 -2.625 1.471 1.707
23 H4C2 H 2H4C N N N 0 -3.58 1.638 0.214
24 H4 H H4 N N N 0 -4.244 -0.137 1.502
25 H5 H H5 N N N 0 -2.647 0.839 -1.96
26 HA H HA N N N 0 -1.852 -1.599 -0.724
27 H7 H H7 N N N 0 -0.882 1.977 -3.173
28 H8 H H8 N N N 0 1.167 1.74 -4.514
29 H9N1 H 1H9N N N N 0 3.321 -1.155 -4.44
30 H9N2 H 2H9N N N N 0 3.063 0.362 -5.111
31 H10 H H10 N N N 0 1.817 -2.131 -2.818
32 H11 H H11 N N N 0 -0.231 -1.881 -1.477



CLK : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 CL1A C CL sing 1.8 N N
2 C1 CL1B C CL sing 1.8 N N
3 C1 C2 C C sing 1.51 N N
4 C1 H1 C H sing 1.09 N N
5 C2 O2 C O doub 1.21 N N
6 C2 N2 C N sing 1.35 N N
7 N2 C3 N C sing 1.47 N N
8 N2 H2 N H sing 0.97 N N
9 C3 C4 C C sing 1.53 N N
10 C3 C5 C C sing 1.53 N N
11 C3 H3 C H sing 1.09 N N
12 C4 O4 C O sing 1.43 N N
13 C4 H4C1 C H sing 1.09 N N
14 C4 H4C2 C H sing 1.09 N N
15 O4 H4 O H sing 0.97 N N
16 C5 O5 C O sing 1.43 N N
17 C5 C6 C C sing 1.51 N N
18 C5 H5 C H sing 1.09 N N
19 O5 HA O H sing 0.97 N N
20 C6 C7 C C doub 1.38 N Y
21 C6 C11 C C sing 1.38 N Y
22 C7 C8 C C sing 1.38 N Y
23 C7 H7 C H sing 1.08 N N
24 C8 C9 C C doub 1.39 N Y
25 C8 H8 C H sing 1.08 N N
26 C9 N9 C N sing 1.4 N N
27 C9 C10 C C sing 1.39 N Y
28 N9 H9N1 N H sing 0.97 N N
29 N9 H9N2 N H sing 0.97 N N
30 C10 C11 C C doub 1.38 N Y
31 C10 H10 C H sing 1.08 N N
32 C11 H11 C H sing 1.08 N N



CLK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CLK 1grq Open in New Window Bound ligand 1 1