Chemical Components in the PDB

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CHK : Summary

Code

CHK

One-letter code

X

Molecule name

6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(cyclohexylacetyl)(2-hydroxyethyl)amino]-6-deoxy-D-allitol
OpenEye OEToolkits 1.5.0 2-cyclohexyl-N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]ethanamide

Formula

C16 H31 N O7

Formal charge

0

Molecular weight

349.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1
SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C16H31NO7/c18-7-6-17(14(22)8-11-4-2-1-3-5-11)9-12(20)15(23)16(24)13(21)10-19/h11-13,15-16,18-21,23-24H,1-10H2/t12-,13+,15-,16+/m1/s1

IUPAC InChI key

DIWWAIOQKLBBRJ-CLWVCHIJSA-N
CHK

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-24

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned



CHK : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OX1 O OX1 N N N 0 -0.7 0.72 1.54
2 CX1 C CX1 N N N 0 0.212 -0.055 1.724
3 CX2 C CX2 N N N 0 0.262 -0.874 2.988
4 CX3 C CX3 N N N 0 -0.84 -0.408 3.941
5 CX4 C CX4 N N N 0 -0.632 1.068 4.281
6 CX5 C CX5 N N N 0 -1.735 1.533 5.233
7 CX6 C CX6 N N N 0 -1.684 0.702 6.517
8 CX7 C CX7 N N N 0 -1.893 -0.774 6.177
9 CX8 C CX8 N N N 0 -0.79 -1.239 5.225
10 NX1 N NX1 N N N 0 1.182 -0.186 0.797
11 CX9 C CX9 N N N 0 2.331 -1.057 1.058
12 CXA C CXA N N N 0 3.493 -0.219 1.597
13 OX2 O OX2 N N N 0 3.134 0.334 2.864
14 CXB C CXB N N N 0 1.087 0.54 -0.47
15 CXC C CXC R N N 0 0.345 -0.317 -1.496
16 OX3 O OX3 N N N 0 -0.967 -0.607 -1.014
17 CXD C CXD R N N 0 0.246 0.442 -2.82
18 OX4 O OX4 N N N 0 1.56 0.732 -3.302
19 CXE C CXE S N N 0 -0.495 -0.416 -3.847
20 OX5 O OX5 N N N 0 -1.808 -0.706 -3.365
21 CXF C CXF S N N 0 -0.593 0.343 -5.171
22 OX6 O OX6 N N N 0 0.719 0.634 -5.653
23 CXG C CXG N N N 0 -1.335 -0.514 -6.197
24 OX7 O OX7 N N N 0 -1.428 0.195 -7.434
25 HX21 H 1HX2 N N N 0 0.113 -1.926 2.746
26 HX22 H 2HX2 N N N 0 1.233 -0.745 3.466
27 H1 H H1 N N N 0 -1.811 -0.537 3.463
28 HX41 H 1HX4 N N N 0 0.339 1.197 4.759
29 HX42 H 2HX4 N N N 0 -0.668 1.66 3.366
30 HX51 H 1HX5 N N N 0 -2.706 1.404 4.755
31 HX52 H 2HX5 N N N 0 -1.586 2.585 5.475
32 HX61 H 1HX6 N N N 0 -2.47 1.034 7.195
33 HX62 H 2HX6 N N N 0 -0.713 0.831 6.995
34 HX71 H 1HX7 N N N 0 -2.864 -0.903 5.699
35 HX72 H 2HX7 N N N 0 -1.857 -1.366 7.092
36 HX81 H 1HX8 N N N 0 -0.939 -2.292 4.982
37 HX82 H 2HX8 N N N 0 0.18 -1.11 5.703
38 HX91 H 1HX9 N N N 0 2.634 -1.546 0.133
39 HX92 H 2HX9 N N N 0 2.056 -1.812 1.795
40 HXA1 H 1HXA N N N 0 3.715 0.586 0.898
41 HXA2 H 2HXA N N N 0 4.373 -0.852 1.713
42 HX2 H HX2 N N N 0 3.918 0.787 3.203
43 HXB1 H 1HXB N N N 0 0.543 1.472 -0.314
44 HXB2 H 2HXB N N N 0 2.089 0.762 -0.837
45 HXC H HXC N N N 0 0.889 -1.249 -1.652
46 HX3 H HX3 N N N 0 -1.413 0.241 -0.89
47 HXD H HXD N N N 0 -0.297 1.374 -2.665
48 HX4 H HX4 N N N 0 2.006 -0.116 -3.426
49 HXE H HXE N N N 0 0.049 -1.347 -4.002
50 HX5 H HX5 N N N 0 -2.254 0.142 -3.241
51 HXF H HXF N N N 0 -1.137 1.275 -5.015
52 HX6 H HX6 N N N 0 1.165 -0.215 -5.777
53 HXG1 H 1HXG N N N 0 -0.791 -1.446 -6.353
54 HXG2 H 2HXG N N N 0 -2.337 -0.735 -5.83
55 HX7 H HX7 N N N 0 -1.901 -0.379 -8.052



CHK : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OX1 CX1 O C doub 1.21 N N
2 CX1 CX2 C C sing 1.51 N N
3 CX1 NX1 C N sing 1.35 N N
4 CX2 CX3 C C sing 1.53 N N
5 CX2 HX21 C H sing 1.09 N N
6 CX2 HX22 C H sing 1.09 N N
7 CX3 CX4 C C sing 1.53 N N
8 CX3 CX8 C C sing 1.53 N N
9 CX3 H1 C H sing 1.09 N N
10 CX4 CX5 C C sing 1.53 N N
11 CX4 HX41 C H sing 1.09 N N
12 CX4 HX42 C H sing 1.09 N N
13 CX5 CX6 C C sing 1.53 N N
14 CX5 HX51 C H sing 1.09 N N
15 CX5 HX52 C H sing 1.09 N N
16 CX6 CX7 C C sing 1.53 N N
17 CX6 HX61 C H sing 1.09 N N
18 CX6 HX62 C H sing 1.09 N N
19 CX7 CX8 C C sing 1.53 N N
20 CX7 HX71 C H sing 1.09 N N
21 CX7 HX72 C H sing 1.09 N N
22 CX8 HX81 C H sing 1.09 N N
23 CX8 HX82 C H sing 1.09 N N
24 NX1 CX9 N C sing 1.47 N N
25 NX1 CXB N C sing 1.46 N N
26 CX9 CXA C C sing 1.53 N N
27 CX9 HX91 C H sing 1.09 N N
28 CX9 HX92 C H sing 1.09 N N
29 CXA OX2 C O sing 1.43 N N
30 CXA HXA1 C H sing 1.09 N N
31 CXA HXA2 C H sing 1.09 N N
32 OX2 HX2 O H sing 0.97 N N
33 CXB CXC C C sing 1.53 N N
34 CXB HXB1 C H sing 1.09 N N
35 CXB HXB2 C H sing 1.09 N N
36 CXC OX3 C O sing 1.43 N N
37 CXC CXD C C sing 1.53 N N
38 CXC HXC C H sing 1.09 N N
39 OX3 HX3 O H sing 0.97 N N
40 CXD OX4 C O sing 1.43 N N
41 CXD CXE C C sing 1.53 N N
42 CXD HXD C H sing 1.09 N N
43 OX4 HX4 O H sing 0.97 N N
44 CXE OX5 C O sing 1.43 N N
45 CXE CXF C C sing 1.53 N N
46 CXE HXE C H sing 1.09 N N
47 OX5 HX5 O H sing 0.97 N N
48 CXF OX6 C O sing 1.43 N N
49 CXF CXG C C sing 1.53 N N
50 CXF HXF C H sing 1.09 N N
51 OX6 HX6 O H sing 0.97 N N
52 CXG OX7 C O sing 1.43 N N
53 CXG HXG1 C H sing 1.09 N N
54 CXG HXG2 C H sing 1.09 N N
55 OX7 HX7 O H sing 0.97 N N



CHK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CHK 1y01 Open in New Window Bound ligand 1 1