Chemical Components in the PDB

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6EP : Summary

Code

6EP

One-letter code

X

Molecule name

2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.4 2-[5-[(4-chloranyl-2-methyl-phenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

Formula

C17 H14 Cl N3 O3

Formal charge

0

Molecular weight

343.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C
SMILES CACTVS 3.385 Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)

IUPAC InChI key

PSOBPHXKKHPWMU-UHFFFAOYSA-N
6EP

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned