Chemical Components in the PDB

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A1H9W : Summary

Code

A1H9W

One-letter code

X

Molecule name

[4-(methylamino)oxan-4-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-(methylamino)oxan-4-yl]methanol

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC1(CO)CCOCC1
SMILES OpenEye OEToolkits 2.0.7 CNC1(CCOCC1)CO
Canonical SMILES CACTVS 3.385 CNC1(CO)CCOCC1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC1(CCOCC1)CO

IUPAC InChI

InChI=1S/C7H15NO2/c1-8-7(6-9)2-4-10-5-3-7/h8-9H,2-6H2,1H3

IUPAC InChI key

YLEIOMUTHKGVET-UHFFFAOYSA-N
A1H9W

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned



A1H9W : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -0.64 0.714 -0.995
2 C4 C C1 N N N 0 0.553 0.696 1.147
3 C5 C C2 N N N 0 1.89 0.969 0.453
4 C6 C C3 N N N 0 1.706 -1.03 -0.858
5 C7 C C4 N N N 0 0.361 -1.384 -0.217
6 C1 C C5 N N N 0 -1.356 1.946 -0.637
7 C2 C C6 N N N 0 -0.353 -0.094 0.198
8 C3 C C7 N N N 0 -1.663 -0.439 0.91
9 O1 O O1 N N N 0 -2.553 -1.073 -0.011
10 O2 O O2 N N N 0 2.487 -0.27 0.066
11 H4 H H1 N N N 0 -1.157 0.181 -1.678
12 H9 H H3 N N N 0 0.725 0.116 2.053
13 H8 H H4 N N N 0 0.076 1.641 1.404
14 H11 H H5 N N N 0 1.722 1.584 -0.431
15 H10 H H6 N N N 0 2.555 1.494 1.139
16 H13 H H7 N N N 0 2.237 -1.946 -1.116
17 H12 H H8 N N N 0 1.535 -0.442 -1.76
18 H15 H H9 N N N 0 -0.254 -1.926 -0.936
19 H14 H H10 N N N 0 0.529 -2.007 0.661
20 H1 H H11 N N N 0 -1.591 2.506 -1.542
21 H3 H H12 N N N 0 -2.28 1.691 -0.117
22 H2 H H13 N N N 0 -0.729 2.554 0.015
23 H6 H H14 N N N 0 -1.459 -1.114 1.74
24 H5 H H15 N N N 0 -2.122 0.475 1.288
25 H7 H H16 N N N 0 -3.406 -1.319 0.372



A1H9W : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.47 N N
2 N1 C2 N C sing 1.47 N N
3 C2 C3 C C sing 1.53 N N
4 C3 O1 C O sing 1.43 N N
5 C2 C4 C C sing 1.53 N N
6 C4 C5 C C sing 1.53 N N
7 C5 O2 C O sing 1.43 N N
8 O2 C6 O C sing 1.43 N N
9 C6 C7 C C sing 1.53 N N
10 C2 C7 C C sing 1.53 N N
11 N1 H4 N H sing 1.01 N N
12 C4 H9 C H sing 1.09 N N
13 C4 H8 C H sing 1.09 N N
14 C5 H11 C H sing 1.09 N N
15 C5 H10 C H sing 1.09 N N
16 C6 H13 C H sing 1.09 N N
17 C6 H12 C H sing 1.09 N N
18 C7 H15 C H sing 1.09 N N
19 C7 H14 C H sing 1.09 N N
20 C1 H1 C H sing 1.09 N N
21 C1 H3 C H sing 1.09 N N
22 C1 H2 C H sing 1.09 N N
23 C3 H6 C H sing 1.09 N N
24 C3 H5 C H sing 1.09 N N
25 O1 H7 O H sing 0.97 N N



A1H9W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1H9W 9f52 Open in New Window Bound ligand 1 1