Chemical Components in the PDB

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A1ABL : Summary

Code

A1ABL

One-letter code

X

Molecule name

{2-[(oxan-4-yl)oxy]phenyl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(oxan-4-yl)oxy]phenyl}methanol
OpenEye OEToolkits 2.0.7 [2-(oxan-4-yloxy)phenyl]methanol

Formula

C12 H16 O3

Formal charge

0

Molecular weight

208.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1ccccc1OC1CCOCC1
SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2
Canonical SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2

IUPAC InChI

InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2

IUPAC InChI key

RMRHXMQGVDIPCL-UHFFFAOYSA-N
A1ABL

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-04

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned



A1ABL : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 1.442 -0.154 -0.249
2 C15 C C2 N N N 0 2.375 -1.268 -0.732
3 C02 C C3 N N N 0 -2.456 -1.78 0.228
4 C03 C C4 N Y N 0 -2.206 -0.307 0.028
5 C04 C C5 N Y N 0 -3.27 0.572 -0.042
6 C05 C C6 N Y N 0 -3.042 1.923 -0.225
7 C06 C C7 N Y N 0 -1.748 2.398 -0.339
8 C07 C C8 N Y N 0 -0.681 1.524 -0.269
9 C08 C C9 N Y N 0 -0.908 0.168 -0.08
10 C11 C C10 N N N 0 2.003 0.442 1.046
11 C12 C C11 N N N 0 3.426 0.946 0.791
12 C14 C C12 N N N 0 3.784 -0.698 -0.918
13 O01 O O1 N N N 0 -3.863 -2.018 0.308
14 O09 O O2 N N N 0 0.141 -0.693 -0.005
15 O13 O O3 N N N 0 4.234 -0.132 0.315
16 H101 H H1 N N N 0 1.377 0.623 -1.011
17 H151 H H2 N N N 0 2.401 -2.068 0.007
18 H022 H H5 N N N 0 -1.979 -2.108 1.151
19 H152 H H3 N N N 0 2.013 -1.661 -1.682
20 H021 H H4 N N N 0 -2.041 -2.336 -0.613
21 H041 H H6 N N N 0 -4.281 0.202 0.046
22 H051 H H7 N N N 0 -3.875 2.608 -0.281
23 H061 H H8 N N N 0 -1.572 3.454 -0.482
24 H071 H H9 N N N 0 0.329 1.896 -0.358
25 H111 H H10 N N N 0 1.374 1.272 1.367
26 H112 H H11 N N N 0 2.02 -0.324 1.821
27 H121 H H12 N N N 0 3.402 1.74 0.045
28 H122 H H13 N N N 0 3.846 1.332 1.72
29 H141 H H14 N N N 0 4.462 -1.496 -1.22
30 H142 H H15 N N N 0 3.765 0.074 -1.687
31 H011 H H16 N N N 0 -4.098 -2.947 0.437



A1ABL : 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 O01 C02 O C sing 1.43 N N
2 C04 C05 C C doub 1.38 N Y
3 C04 C03 C C sing 1.38 N Y
4 C05 C06 C C sing 1.38 N Y
5 C02 C03 C C sing 1.51 N N
6 C03 C08 C C doub 1.39 N Y
7 C06 C07 C C doub 1.38 N Y
8 C08 C07 C C sing 1.39 N Y
9 C08 O09 C O sing 1.36 N N
10 O09 C10 O C sing 1.43 N N
11 C12 C11 C C sing 1.53 N N
12 C12 O13 C O sing 1.43 N N
13 C11 C10 C C sing 1.53 N N
14 C10 C15 C C sing 1.53 N N
15 O13 C14 O C sing 1.43 N N
16 C14 C15 C C sing 1.53 N N
17 C10 H101 C H sing 1.09 N N
18 C15 H151 C H sing 1.09 N N
19 C15 H152 C H sing 1.09 N N
20 C02 H021 C H sing 1.09 N N
21 C02 H022 C H sing 1.09 N N
22 C04 H041 C H sing 1.08 N N
23 C05 H051 C H sing 1.08 N N
24 C06 H061 C H sing 1.08 N N
25 C07 H071 C H sing 1.08 N N
26 C11 H111 C H sing 1.09 N N
27 C11 H112 C H sing 1.09 N N
28 C12 H121 C H sing 1.09 N N
29 C12 H122 C H sing 1.09 N N
30 C14 H141 C H sing 1.09 N N
31 C14 H142 C H sing 1.09 N N
32 O01 H011 O H sing 0.97 N N



A1ABL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ABL 7gt7 Open in New Window Bound ligand 1 1