Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I19 : Summary

Code

I19

One-letter code

X

Molecule name

N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 [(3S)-3-dimethylaminopyrrolidin-1-yl]-[4-[[5-fluoro-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

Formula

C24 H30 F N7 O

Formal charge

0

Molecular weight

451.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCC(N(C)C)C1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C)C
SMILES CACTVS 3.341 CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc2F
SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(C4)N(C)C)F
Canonical SMILES CACTVS 3.341 CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)F

IUPAC InChI

InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

IUPAC InChI key

BACSZMCLZIDTIO-IBGZPJMESA-N
I19

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned