Chemical Components in the PDB

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9F6 : Summary

Code

9F6

One-letter code

X

Molecule name

(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one
OpenEye OEToolkits 2.0.6 (~{E})-1-(2-hydroxyphenyl)-3-pyridin-3-yl-prop-2-en-1-one

Formula

C14 H11 N O2

Formal charge

0

Molecular weight

225.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2
SMILES CACTVS 3.385 Oc1ccccc1C(=O)C=Cc2cccnc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)C=Cc2cccnc2)O
Canonical SMILES CACTVS 3.385 Oc1ccccc1C(=O)/C=C/c2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O

IUPAC InChI

InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+

IUPAC InChI key

CRWNZUBUBIULHB-BQYQJAHWSA-N
9F6

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-14

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



9F6 : 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 O1 O O1 N N N 0 -3.567 -1.893 0.01
2 C2 C C1 N Y N 0 -3.439 -0.542 0.007
3 C8 C C2 N Y N 0 -4.567 0.265 0.004
4 C10 C C3 N Y N 0 -4.435 1.639 0.001
5 C9 C C4 N Y N 0 -3.178 2.223 0.0
6 C4 C C5 N Y N 0 -2.046 1.436 0.002
7 C1 C C6 N Y N 0 -2.165 0.044 0.011
8 C3 C C7 N N N 0 -0.957 -0.804 0.014
9 O2 O O2 N N N 0 -1.066 -2.017 0.022
10 C6 C C8 N N N 0 0.369 -0.188 0.007
11 C7 C C9 N N N 0 1.474 -0.964 0.009
12 C5 C C10 N Y N 0 2.809 -0.345 0.002
13 C12 C C11 N Y N 0 2.947 1.047 -0.007
14 N1 N N1 N Y N 0 4.141 1.6 -0.014
15 C14 C C12 N Y N 0 5.245 0.877 -0.012
16 C13 C C13 N Y N 0 5.194 -0.506 -0.003
17 C11 C C14 N Y N 0 3.965 -1.139 0.01
18 H1 H H1 N N N 0 -3.604 -2.287 -0.872
19 H2 H H2 N N N 0 -5.55 -0.183 0.004
20 H3 H H3 N N N 0 -5.316 2.263 -0.001
21 H4 H H4 N N N 0 -3.085 3.298 -0.008
22 H5 H H5 N N N 0 -1.069 1.895 0.001
23 H6 H H6 N N N 0 0.465 0.887 0.0
24 H7 H H7 N N N 0 1.378 -2.04 0.016
25 H8 H H8 N N N 0 2.067 1.673 -0.009
26 H9 H H9 N N N 0 6.205 1.372 -0.017
27 H10 H H10 N N N 0 6.106 -1.085 -0.002
28 H11 H H11 N N N 0 3.896 -2.217 0.018



9F6 : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C14 C C doub 1.38 N Y
2 C13 C11 C C sing 1.38 N Y
3 C14 N1 C N sing 1.32 N Y
4 C11 C5 C C doub 1.4 N Y
5 N1 C12 N C doub 1.32 N Y
6 C5 C12 C C sing 1.4 N Y
7 C5 C7 C C sing 1.47 N N
8 C7 C6 C C doub 1.35 E N
9 C9 C4 C C doub 1.38 N Y
10 C9 C10 C C sing 1.39 N Y
11 C4 C1 C C sing 1.4 N Y
12 C6 C3 C C sing 1.46 N N
13 C10 C8 C C doub 1.38 N Y
14 C1 C3 C C sing 1.48 N N
15 C1 C2 C C doub 1.4 N Y
16 C3 O2 C O doub 1.22 N N
17 C8 C2 C C sing 1.39 N Y
18 C2 O1 C O sing 1.36 N N
19 O1 H1 O H sing 0.97 N N
20 C8 H2 C H sing 1.08 N N
21 C10 H3 C H sing 1.08 N N
22 C9 H4 C H sing 1.08 N N
23 C4 H5 C H sing 1.08 N N
24 C6 H6 C H sing 1.08 N N
25 C7 H7 C H sing 1.08 N N
26 C12 H8 C H sing 1.08 N N
27 C14 H9 C H sing 1.08 N N
28 C13 H10 C H sing 1.08 N N
29 C11 H11 C H sing 1.08 N N



9F6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9F6 5zgg Open in New Window Bound ligand 1 1