Chemical Components in the PDB

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WKN : Summary

Code

WKN

One-letter code

X

Molecule name

3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
OpenEye OEToolkits 2.0.7 3-[(4-methyl-3-phenoxy-phenyl)methyl]-1~{H}-pyrazol-5-ol

Formula

C17 H16 N2 O2

Formal charge

0

Molecular weight

280.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccc(cc1Oc1ccccc1)Cc1cc(O)[NH]n1
SMILES CACTVS 3.385 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O
Canonical SMILES CACTVS 3.385 Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O

IUPAC InChI

InChI=1S/C17H16N2O2/c1-12-7-8-13(9-14-11-17(20)19-18-14)10-16(12)21-15-5-3-2-4-6-15/h2-8,10-11H,9H2,1H3,(H2,18,19,20)

IUPAC InChI key

GPXFNGBPPBGNJG-UHFFFAOYSA-N
WKN

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned