Chemical Components in the PDB

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LIY : Summary

Code

LIY

One-letter code

X

Molecule name

6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2H-quinolin-7-yl]pyrimidine-2,4-diamine

Formula

C25 H31 N5 O

Formal charge

0

Molecular weight

417.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n4c(c(c1ccc3c(c1)N(C(c2ccccc2)CC3)CCCOC)c(nc4N)N)CC
SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3CC[CH](N(CCCOC)c3c2)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(CC3)c4ccccc4)CCCOC
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3CC[C@H](N(CCCOC)c3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N([C@@H](CC3)c4ccccc4)CCCOC

IUPAC InChI

InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1

IUPAC InChI key

UOYVKYJWAXJTTE-NRFANRHFSA-N
LIY

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned