Chemical Components in the PDB

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UNN : Summary

Code

UNN

One-letter code

X

Molecule name

(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine
OpenEye OEToolkits 1.5.0 N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoro-quinazolin-4-amine

Formula

C23 H19 F2 N3

Formal charge

0

Molecular weight

375.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4cc1c(ncnc1NC(C)C(c2ccccc2)c3ccccc3)cc4F
SMILES CACTVS 3.341 C[CH](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CC(C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F
Canonical SMILES CACTVS 3.341 C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F

IUPAC InChI

InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1

IUPAC InChI key

WVGZKPGUHOZIJQ-HNNXBMFYSA-N
UNN

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned