Chemical Components in the PDB

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FFY : Summary

Code

FFY

One-letter code

X

Molecule name

N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6 ~{N}2-(3-chloranyl-4-fluoranyl-phenyl)-~{N}4-[(1~{R})-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

Formula

C24 H25 Cl F N5

Formal charge

0

Molecular weight

437.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)c(ccc3)C4=CCNCC4)NC(C5CC5)C
SMILES CACTVS 3.385 C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
SMILES OpenEye OEToolkits 2.0.6 CC(C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5
Canonical SMILES CACTVS 3.385 C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5

IUPAC InChI

InChI=1S/C24H25ClFN5/c1-14(15-5-6-15)28-23-19-4-2-3-18(16-9-11-27-12-10-16)22(19)30-24(31-23)29-17-7-8-21(26)20(25)13-17/h2-4,7-9,13-15,27H,5-6,10-12H2,1H3,(H2,28,29,30,31)/t14-/m1/s1

IUPAC InChI key

YQFXBUIYNRLMAO-CQSZACIVSA-N
FFY

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-29

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned