4QMM_35R_A_401
  RCSB PDB12061714273D
Coordinates from PDB:4QMM:A:401 Model:1 without hydrogens
 28 32  0  0  0  0            999 V2000
  124.8160    0.1160   77.4390   O 0  0  0  0  0  0  0  0  0  0  0  0
  125.3470    1.1450   76.9660   C 0  0  0  0  0  0  0  0  0  0  0  0
  125.2400    2.3460   77.5790   N 0  0  0  0  0  0  0  0  0  0  0  0
  125.4320    3.5960   76.9280   C 0  0  0  0  0  0  0  0  0  0  0  0
  126.8780    4.1060   76.7920   C 0  0  0  0  0  0  0  0  0  0  0  0
  125.9360    4.7290   77.8330   C 0  0  0  0  0  0  0  0  0  0  0  0
  126.0700    1.1360   75.8250   N 0  0  0  0  0  0  0  0  0  0  0  0
  126.3070    0.0930   74.9810   C 0  0  0  0  0  0  0  0  0  0  0  0
  125.9290   -1.2410   75.0930   C 0  0  0  0  0  0  0  0  0  0  0  0
  126.3960   -1.8730   74.0070   N 0  0  0  0  0  0  0  0  0  0  0  0
  127.0420   -1.0570   73.2280   N 0  0  0  0  0  0  0  0  0  0  0  0
  127.0320    0.1700   73.7810   C 0  0  0  0  0  0  0  0  0  0  0  0
  127.6330    1.3050   73.1790   C 0  0  0  0  0  0  0  0  0  0  0  0
  128.2850    1.3140   71.9940   N 0  0  0  0  0  0  0  0  0  0  0  0
  128.6930    2.5680   71.7470   C 0  0  0  0  0  0  0  0  0  0  0  0
  129.4100    3.1350   70.6750   C 0  0  0  0  0  0  0  0  0  0  0  0
  129.6960    4.5200   70.7060   C 0  0  0  0  0  0  0  0  0  0  0  0
  129.2860    5.3240   71.8090   C 0  0  0  0  0  0  0  0  0  0  0  0
  129.5760    6.7900   71.8180   C 0  0  0  0  0  0  0  0  0  0  0  0
  130.9990    7.2560   71.9700   N 0  0  0  0  0  0  0  0  0  0  0  0
  131.4160    7.3300   73.4030   C 0  0  0  0  0  0  0  0  0  0  0  0
  132.8760    7.8210   73.5350   C 0  0  0  0  0  0  0  0  0  0  0  0
  133.0330    9.1130   72.9110   O 0  0  0  0  0  0  0  0  0  0  0  0
  132.6680    9.1100   71.5120   C 0  0  0  0  0  0  0  0  0  0  0  0
  131.2280    8.5770   71.2890   C 0  0  0  0  0  0  0  0  0  0  0  0
  128.5620    4.7180   72.8730   C 0  0  0  0  0  0  0  0  0  0  0  0
  128.2780    3.3420   72.8240   C 0  0  0  0  0  0  0  0  0  0  0  0
  127.6200    2.5560   73.6930   N 0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 24 23  1  0  0  0  0
 15 14  1  0  0  0  0
 15 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 13  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 23 22  1  0  0  0  0
 13 28  2  0  0  0  0
 13 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  7  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
A    1
O1
A    2
C2
A    3
N3
A    4
C4
A    5
C5
A    6
C6
A    7
N7
A    8
C8
A    9
C9
A   10
N10
A   11
N12
A   12
C13
A   13
C14
A   14
N15
A   15
C16
A   16
C17
A   17
C18
A   18
C19
A   19
C20
A   20
N21
A   21
C23
A   22
C24
A   23
O25
A   24
C26
A   25
C27
A   26
C28
A   27
C29
A   28
N30
M  END
>  <InstanceId>
4QMM_35R_A_401

>  <ChemCompId>
35R

>  <PdbId>
4QMM

>  <ChainId>
A

>  <ResidueNumber>
401

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C19 N7 O2

>  <Name>
1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea

>  <SystematicName>
1-cyclopropyl-3-[3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C19 H23 N7 O2

>  <MolecularWeight>
381.432

>  <ModifiedDate>
2015-06-26

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

>  <InChIKey>
LOLPPWBBNUVNQZ-UHFFFAOYSA-N

>  <SMILES>
c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5

$$$$
