Chemical Components in the PDB

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6LF : Summary

Code

6LF

One-letter code

X

Molecule name

2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[(~{E})-2-[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol

Formula

C21 H19 Cl2 N5 O2

Formal charge

0

Molecular weight

444.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
SMILES OpenEye OEToolkits 2.0.6 CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C=Cc4cnn(c4)CCO
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C/c4cnn(c4)CCO

IUPAC InChI

InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1

IUPAC InChI key

GKJCVYLDJWTWQU-CXLRFSCWSA-N
6LF

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned