Chemical Components in the PDB

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CXL : Summary

Code

CXL

One-letter code

X

Molecule name

CYCLOHEXANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 cyclohexanol
OpenEye OEToolkits 1.5.0 cyclohexanol

Formula

C6 H12 O

Formal charge

0

Molecular weight

100.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CCCCC1
SMILES CACTVS 3.341 OC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)O
Canonical SMILES CACTVS 3.341 OC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)O

IUPAC InChI

InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

IUPAC InChI key

HPXRVTGHNJAIIH-UHFFFAOYSA-N
CXL

wwPDB Information

Atom count

19 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CXL : Atoms of Molecule

Total Number of Atoms: 19
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 -0.027 -0.327 0.976
2 C2 C C2 N N N 0 -1.263 0.207 0.25
3 C3 C C3 N N N 0 -1.232 -0.243 -1.21
4 C4 C C4 N N N 0 0.03 0.298 -1.884
5 C5 C C5 N N N 0 1.265 -0.237 -1.159
6 C6 C C6 N N N 0 1.234 0.214 0.302
7 H1 H H1 N N N 0 -0.023 -1.416 0.932
8 H21 H 1H2 N N N 0 -2.162 -0.178 0.731
9 H22 H 2H2 N N N 0 -1.267 1.296 0.294
10 H31 H 1H3 N N N 0 -1.228 -1.332 -1.254
11 H32 H 2H3 N N N 0 -2.112 0.137 -1.727
12 H41 H 1H4 N N N 0 0.052 -0.023 -2.926
13 H42 H 2H4 N N N 0 0.026 1.387 -1.841
14 H51 H 1H5 N N N 0 1.269 -1.326 -1.203
15 H52 H 2H5 N N N 0 2.165 0.148 -1.639
16 H61 H 1H6 N N N 0 1.231 1.303 0.346
17 H62 H 2H6 N N N 0 2.115 -0.167 0.819
18 HO H HO N N N 0 0.737 -0.263 2.761
19 O O O N N N 0 -0.056 0.094 2.341



CXL : 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 C1 C2 C C sing 1.53 N N
2 C1 C6 C C sing 1.53 N N
3 C1 O C O sing 1.43 N N
4 C1 H1 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 H41 C H sing 1.09 N N
13 C4 H42 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 H51 C H sing 1.09 N N
16 C5 H52 C H sing 1.09 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 O HO O H sing 0.97 N N



CXL : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
CXL 1hdx Open in New Window Bound ligand 2 1
CXL 4j62 Open in New Window Bound ligand 4 1