Chemical Components in the PDB

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5L7 : Summary

Code

5L7

One-letter code

X

Molecule name

2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
OpenEye OEToolkits 1.9.2 2-methyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]phenol

Formula

C19 H21 N3 O2

Formal charge

0

Molecular weight

323.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
SMILES CACTVS 3.385 CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O
Canonical SMILES CACTVS 3.385 CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O

IUPAC InChI

InChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3

IUPAC InChI key

PHGVAPZBZABAJF-UHFFFAOYSA-N
5L7

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-16

Last modified at

2016-07-15

Status

Released

Obsoleted

Not Assigned