Chemical Components in the PDB

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94F : Summary

Code

94F

One-letter code

X

Molecule name

1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

Formula

C22 H19 Cl F4 N4 O

Formal charge

0

Molecular weight

466.859 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3

IUPAC InChI key

IIOXYCBQJCNGFW-UHFFFAOYSA-N
94F

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-14

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned