Chemical Components in the PDB

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JNM : Summary

Code

JNM

One-letter code

X

Molecule name

1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-[2,6-bis(oxidanyl)-3-propyl-phenyl]ethanone

Formula

C11 H14 O3

Formal charge

0

Molecular weight

194.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C)c1c(O)c(CCC)ccc1O
SMILES CACTVS 3.385 CCCc1ccc(O)c(C(C)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(c(c1O)C(=O)C)O
Canonical SMILES CACTVS 3.385 CCCc1ccc(O)c(C(C)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(c(c1O)C(=O)C)O

IUPAC InChI

InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3

IUPAC InChI key

NMAPMZGVYBPUKX-UHFFFAOYSA-N
JNM

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned



JNM : Atoms of Molecule

Total Number of Atoms: 28
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 2.137 -1.133 0.059
2 C13 C C2 N Y N 0 -0.229 -0.44 -0.283
3 C01 C C3 N N N 0 -4.766 -0.498 0.482
4 C02 C C4 N N N 0 -3.301 -0.123 0.72
5 C03 C C5 N N N 0 -2.63 0.184 -0.621
6 C04 C C6 N Y N 0 -1.188 0.553 -0.387
7 C05 C C7 N Y N 0 -0.827 1.884 -0.276
8 C06 C C8 N Y N 0 0.492 2.239 -0.062
9 C07 C C9 N Y N 0 1.469 1.264 0.045
10 O08 O O1 N N N 0 2.762 1.616 0.255
11 C09 C C10 N Y N 0 1.115 -0.092 -0.059
12 O11 O O2 N N N 0 1.827 -2.303 -0.036
13 C12 C C11 N N N 0 3.576 -0.753 0.292
14 O14 O O3 N N N 0 -0.585 -1.745 -0.391
15 H011 H H1 N N N 0 -5.244 -0.716 1.437
16 H012 H H2 N N N 0 -5.28 0.333 0.0
17 H013 H H3 N N N 0 -4.815 -1.378 -0.158
18 H022 H H4 N N N 0 -3.251 0.758 1.361
19 H021 H H5 N N N 0 -2.787 -0.953 1.203
20 H031 H H6 N N N 0 -2.68 -0.697 -1.261
21 H032 H H7 N N N 0 -3.144 1.014 -1.103
22 H051 H H8 N N N 0 -1.582 2.651 -0.358
23 H061 H H9 N N N 0 0.761 3.282 0.021
24 H081 H H10 N N N 0 3.005 1.682 1.188
25 H123 H H11 N N N 0 4.186 -1.655 0.348
26 H121 H H12 N N N 0 3.925 -0.128 -0.53
27 H122 H H13 N N N 0 3.659 -0.201 1.229
28 H141 H H14 N N N 0 -0.825 -2.158 0.449



JNM : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C03 C02 C C sing 1.53 N N
2 C03 C04 C C sing 1.51 N N
3 C02 C01 C C sing 1.53 N N
4 C05 C04 C C doub 1.38 N Y
5 C05 C06 C C sing 1.38 N Y
6 C04 C13 C C sing 1.38 N Y
7 C06 C07 C C doub 1.38 N Y
8 C13 O14 C O sing 1.36 N N
9 C13 C09 C C doub 1.41 N Y
10 C07 O08 C O sing 1.36 N N
11 C07 C09 C C sing 1.41 N Y
12 C09 C10 C C sing 1.46 N N
13 C10 O11 C O doub 1.21 N N
14 C10 C12 C C sing 1.51 N N
15 C01 H011 C H sing 1.09 N N
16 C01 H012 C H sing 1.09 N N
17 C01 H013 C H sing 1.09 N N
18 C02 H022 C H sing 1.09 N N
19 C02 H021 C H sing 1.09 N N
20 C03 H031 C H sing 1.09 N N
21 C03 H032 C H sing 1.09 N N
22 C05 H051 C H sing 1.08 N N
23 C06 H061 C H sing 1.08 N N
24 O08 H081 O H sing 0.97 N N
25 C12 H123 C H sing 1.09 N N
26 C12 H121 C H sing 1.09 N N
27 C12 H122 C H sing 1.09 N N
28 O14 H141 O H sing 0.97 N N



JNM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JNM 5qf9 Open in New Window Bound ligand 1 1