2GHM_LIC_A_353
  RCSB PDB12061705413D
Coordinates from PDB:2GHM:A:353 Model:1 without hydrogens
 33 35  0  0  0  0            999 V2000
    3.5510   -0.8320   20.4750   N 0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -3.2700   22.6430   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -5.5540   22.2310   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -5.3020   24.3830   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.6520   16.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.5120   19.1180   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.9670   16.8260   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -2.7800   25.0720  Cl 0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -4.2660   24.0680   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -6.4780   23.6390   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -6.5900   22.5550   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -4.3930   22.9970   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -2.1330   22.2110   N 0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -2.0050   20.9720   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -2.9660   20.2370   O 0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.8160   19.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   -0.4010   17.8740   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -0.5410   15.5440   O 0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.2910   14.5560   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -1.0490   18.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    0.4200   21.0760   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.5440   20.2660   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    2.7940   20.8300   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    2.8790   22.1300   N 0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.7950   22.9130   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.5790   22.3840   N 0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.9980   24.2040   N 0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.8710   25.1240   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2850   26.4320   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    0.3870   25.3180   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -0.7730   26.2990   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.4590   25.8600   O 0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.0080   24.0370   C 0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
A    1
N1
A    2
C7
A    3
C13
A    4
C15
A    5
C21
A    6
C22
A    7
C24
A    8
CL16
A    9
C12
A   10
C11
A   11
C14
A   12
C9
A   13
N5
A   14
C1
A   15
O4
A   16
C2
A   17
C25
A   18
O30
A   19
C31
A   20
C23
A   21
C3
A   22
C35
A   23
C37
A   24
N39
A   25
C41
A   26
N42
A   27
N36
A   28
C43
A   29
C45
A   30
C47
A   31
C53
A   32
O52
A   33
C51
M  END
>  <InstanceId>
2GHM_LIC_A_353

>  <ChemCompId>
LIC

>  <PdbId>
2GHM

>  <ChainId>
A

>  <ResidueNumber>
353

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C24 N5 O3 Cl

>  <Name>
3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

>  <SystematicName>
3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

>  <Synonyms>
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE

>  <Type>
NON-POLYMER

>  <Formula>
C24 H28 Cl N5 O3

>  <MolecularWeight>
469.964

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1

>  <InChIKey>
ZHBOBAJCKHPQBT-INIZCTEOSA-N

>  <SMILES>
C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl

$$$$
