Chemical Components in the PDB

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40L : Summary

Code

40L

One-letter code

X

Molecule name

5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.2 5-fluoranyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

Formula

C22 H18 F N7 O

Formal charge

0

Molecular weight

415.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc2N=C(N(C(=O)c12)c3ccccc3)C(Nc5ncnc4ncnc45)CC
SMILES CACTVS 3.385 CC[CH](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
SMILES OpenEye OEToolkits 1.9.2 CCC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4
Canonical SMILES CACTVS 3.385 CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4

IUPAC InChI

InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1

IUPAC InChI key

IFSDAJWBUCMOAH-HNNXBMFYSA-N
40L

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-05

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned