Chemical Components in the PDB

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19F : Summary

Code

19F

One-letter code

X

Molecule name

2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one

Synonyms

BAY60-7550

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxidanyl-6-phenyl-hexan-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

Formula

C27 H32 N4 O4

Formal charge

0

Molecular weight

476.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(nc(n3N=C(N1)Cc2ccc(OC)c(OC)c2)C(CCCc4ccccc4)C(O)C)C
SMILES CACTVS 3.370 COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[CH](CCCc4ccccc4)[CH](C)O)cc1OC
SMILES OpenEye OEToolkits 1.7.6 Cc1c2n(c(n1)C(CCCc3ccccc3)C(C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC
Canonical SMILES CACTVS 3.370 COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC

IUPAC InChI

InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1

IUPAC InChI key

MYTWFJKBZGMYCS-NQIIRXRSSA-N
19F

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-08

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned