Chemical Components in the PDB

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IWP : Summary

Code

IWP

One-letter code

X

Molecule name

5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-ol

Formula

C17 H11 F2 N5 O2

Formal charge

0

Molecular weight

355.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F
SMILES CACTVS 3.385 Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F
Canonical SMILES CACTVS 3.385 Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2)c4ccon4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4ccon4)F

IUPAC InChI

InChI=1S/C17H11F2N5O2/c18-11-4-2-1-3-10(11)9-24-15(13-5-6-26-23-13)7-14(22-24)16-20-8-12(19)17(25)21-16/h1-8H,9H2,(H,20,21,25)

IUPAC InChI key

LIVYVCAUBHXIMI-UHFFFAOYSA-N
IWP

wwPDB Information

Atom count

37 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-29

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned