Chemical Components in the PDB

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K09 : Summary

Code

K09

One-letter code

X

Molecule name

5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
OpenEye OEToolkits 1.7.6 5-[2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]ethyl]-1H-1,2,3,4-tetrazole

Formula

C23 H23 F N4

Formal charge

0

Molecular weight

374.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
SMILES OpenEye OEToolkits 1.7.6 CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CCc4[nH]nnn4
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CCc4[nH]nnn4

IUPAC InChI

InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-

IUPAC InChI key

XBRDZHUUARVXDN-MTJSOVHGSA-N
K09

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-17

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned