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