5I9I_5HV_A_501
  RCSB PDB12061718083D
Coordinates from PDB:5I9I:A:501 Model:1 without hydrogens
 47 51  0  0  0  0            999 V2000
  205.2970   20.0200  116.3280   C 0  0  0  0  0  0  0  0  0  0  0  0
  204.2680   20.4150  117.3750   C 0  0  0  0  0  0  0  0  0  0  0  0
  203.0260   20.9270  116.8200   N 0  0  0  0  0  0  0  0  0  0  0  0
  201.9120   20.0370  117.0110   C 0  0  0  0  0  0  0  0  0  0  0  0
  202.1230   18.6420  116.3660   C 0  0  0  0  0  0  0  0  0  0  0  0
  203.1280   21.3730  115.4230   C 0  0  0  0  0  0  0  0  0  0  0  0
  203.4090   22.9110  115.4190   C 0  0  0  0  0  0  0  0  0  0  0  0
  203.2020   23.5500  114.0750   N 0  0  0  0  0  0  0  0  0  0  0  0
  204.3040   24.2530  113.3470   C 0  0  0  0  0  0  0  0  0  0  0  0
  204.9050   25.3930  114.2350   C 0  0  0  0  0  0  0  0  0  0  0  0
  206.2370   25.7880  114.0650   C 0  0  0  0  0  0  0  0  0  0  0  0
  206.7650   26.8040  114.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
  205.9280   27.4340  115.8110   C 0  0  0  0  0  0  0  0  0  0  0  0
  204.6170   27.0370  115.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
  204.0930   26.0110  115.1820   C 0  0  0  0  0  0  0  0  0  0  0  0
  206.4160   28.4150  116.6750   C 0  0  0  0  0  0  0  0  0  0  0  0
  207.7190   28.1920  117.1830   C 0  0  0  0  0  0  0  0  0  0  0  0
  208.2880   29.0880  118.0940   C 0  0  0  0  0  0  0  0  0  0  0  0
  207.5440   30.1990  118.5240   C 0  0  0  0  0  0  0  0  0  0  0  0
  206.2210   30.4190  118.0460   C 0  0  0  0  0  0  0  0  0  0  0  0
  205.6500   29.5200  117.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
  208.2460   31.1250  119.5380   C 0  0  0  0  0  0  0  0  0  0  0  0
  208.8740   32.1360  118.8990   F 0  0  0  0  0  0  0  0  0  0  0  0
  207.3550   31.6020  120.4250   F 0  0  0  0  0  0  0  0  0  0  0  0
  209.1020   30.3400  120.2160   F 0  0  0  0  0  0  0  0  0  0  0  0
  201.8750   23.4940  113.4560   C 0  0  0  0  0  0  0  0  0  0  0  0
  200.9370   22.9330  113.9950   O 0  0  0  0  0  0  0  0  0  0  0  0
  201.6420   24.1390  112.1070   C 0  0  0  0  0  0  0  0  0  0  0  0
  200.2010   24.4380  112.0160   N 0  0  0  0  0  0  0  0  0  0  0  0
  199.3660   23.4890  111.5240   C 0  0  0  0  0  0  0  0  0  0  0  0
  199.6660   22.0620  111.0050   C 0  0  0  0  0  0  0  0  0  0  0  0
  198.3520   21.5280  110.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
  197.2920   22.5250  110.8550   C 0  0  0  0  0  0  0  0  0  0  0  0
  197.9890   23.7510  111.4330   C 0  0  0  0  0  0  0  0  0  0  0  0
  197.5150   25.0020  111.8720   C 0  0  0  0  0  0  0  0  0  0  0  0
  196.3240   25.2520  111.7860   O 0  0  0  0  0  0  0  0  0  0  0  0
  198.3980   25.9310  112.3690   N 0  0  0  0  0  0  0  0  0  0  0  0
  199.7200   25.6450  112.4440   C 0  0  0  0  0  0  0  0  0  0  0  0
  200.8490   26.8590  113.0820   S 0  0  0  0  0  0  0  0  0  0  0  0
  199.9150   28.4030  113.3780   C 0  0  0  0  0  0  0  0  0  0  0  0
  200.5890   29.1410  114.5640   C 0  0  0  0  0  0  0  0  0  0  0  0
  200.4310   28.6170  115.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
  201.0330   29.2630  116.9350   C 0  0  0  0  0  0  0  0  0  0  0  0
  201.7880   30.4240  116.7270   C 0  0  0  0  0  0  0  0  0  0  0  0
  202.3530   31.0280  117.7680   F 0  0  0  0  0  0  0  0  0  0  0  0
  201.9400   30.9430  115.4300   C 0  0  0  0  0  0  0  0  0  0  0  0
  201.3370   30.2930  114.3390   C 0  0  0  0  0  0  0  0  0  0  0  0
 36 35  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 32 31  1  0  0  0  0
 35 34  1  0  0  0  0
 35 37  1  0  0  0  0
 34 30  2  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 29 28  1  0  0  0  0
 38 39  1  0  0  0  0
  5  4  1  0  0  0  0
 27 26  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  0  0  0  0
 28 26  1  0  0  0  0
 26  8  1  0  0  0  0
  4  3  1  0  0  0  0
 41 47  2  0  0  0  0
 41 42  1  0  0  0  0
 47 46  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 42 43  2  0  0  0  0
 46 44  2  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 13  2  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 16  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  2  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 19 22  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
A    1
C01
A    2
C05
A    3
N08
A    4
C09
A    5
C12
A    6
C16
A    7
C19
A    8
N22
A    9
C23
A   10
C26
A   11
C27
A   12
C29
A   13
C31
A   14
C32
A   15
C34
A   16
C36
A   17
C37
A   18
C39
A   19
C41
A   20
C42
A   21
C44
A   22
C46
A   23
F47
A   24
F48
A   25
F49
A   26
C50
A   27
O51
A   28
C52
A   29
N55
A   30
C56
A   31
C57
A   32
C60
A   33
C63
A   34
C66
A   35
C67
A   36
O68
A   37
N69
A   38
C70
A   39
S71
A   40
C72
A   41
C75
A   42
C76
A   43
C78
A   44
C80
A   45
F81
A   46
C82
A   47
C84
M  END
>  <InstanceId>
5I9I_5HV_A_501

>  <ChemCompId>
5HV

>  <PdbId>
5I9I

>  <ChainId>
A

>  <ResidueNumber>
501

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C36 N4 O2 S F4

>  <Name>
N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide

>  <SystematicName>
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamide

>  <Synonyms>
Darapladib

>  <Type>
NON-POLYMER

>  <Formula>
C36 H38 F4 N4 O2 S

>  <MolecularWeight>
666.771

>  <ModifiedDate>
2016-06-10

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

>  <InChIKey>
WDPFJWLDPVQCAJ-UHFFFAOYSA-N

>  <SMILES>
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(cc5)F

$$$$
