Chemical Components in the PDB

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FP7 : Summary

Code

FP7

One-letter code

X

Molecule name

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.6 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-[(1~{R})-1-oxidanylethyl]phenyl]methyl]pyridin-2-one

Formula

C19 H20 N2 O3

Formal charge

0

Molecular weight

324.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(CN2C=C(c1c(C)noc1C)C=CC2=O)ccc3C(C)O
SMILES CACTVS 3.385 C[CH](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)[C@@H](C)O

IUPAC InChI

InChI=1S/C19H20N2O3/c1-12-19(14(3)24-20-12)17-8-9-18(23)21(11-17)10-15-4-6-16(7-5-15)13(2)22/h4-9,11,13,22H,10H2,1-3H3/t13-/m1/s1

IUPAC InChI key

GYFSAKAXGZYFTD-CYBMUJFWSA-N
FP7

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned