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MOJ : Summary

Code

MOJ

One-letter code

X

Molecule name

(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime

Systematic names

ProgramVersionName
ACDLabs 10.04 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
OpenEye OEToolkits 1.5.0 (NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-yl-phenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

Formula

C20 H18 F N5 O

Formal charge

0

Molecular weight

363.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N
SMILES CACTVS 3.341 Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F
Canonical SMILES CACTVS 3.341 Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F

IUPAC InChI

InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

IUPAC InChI key

KYIXUSLGFINPTC-WVFAEZDRSA-N
MOJ

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned