3GZJ_EVS_A_1000
  RCSB PDB12061708493D
Coordinates from PDB:3GZJ:A:1000 Model:1 without hydrogens
 22 26  0  0  0  0            999 V2000
  -29.1860   -2.6170   52.2110   C 0  0  0  0  0  0  0  0  0  0  0  0
  -27.9580   -2.0830   52.9620   C 0  0  0  0  0  0  0  0  0  0  0  0
  -26.7070   -2.4270   52.4190   C 0  0  0  0  0  0  0  0  0  0  0  0
  -25.4710   -1.9710   52.9900   C 0  0  0  0  0  0  0  0  0  0  0  0
  -24.3410   -2.1440   52.0140   N 0  0  0  0  0  0  0  0  0  0  0  0
  -24.7320   -1.4440   50.7530   C 0  0  0  0  0  0  0  0  0  0  0  0
  -23.5810   -1.4840   49.6670   C 0  0  0  0  0  0  0  0  0  0  0  0
  -22.9750   -2.7840   49.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
  -22.1060   -3.2410   48.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
  -21.5190   -2.6430   47.6620   C 0  0  0  0  0  0  0  0  0  0  0  0
  -20.6230   -3.3300   46.8250   C 0  0  0  0  0  0  0  0  0  0  0  0
  -20.3530   -4.6610   47.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
  -21.0040   -5.2120   48.2580   C 0  0  0  0  0  0  0  0  0  0  0  0
  -21.8670   -4.5120   49.0150   C 0  0  0  0  0  0  0  0  0  0  0  0
  -22.5670   -4.8380   50.1090   N 0  0  0  0  0  0  0  0  0  0  0  0
  -23.2720   -3.7810   50.4880   C 0  0  0  0  0  0  0  0  0  0  0  0
  -24.1840   -3.5990   51.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
  -25.5610   -4.2560   51.3400   C 0  0  0  0  0  0  0  0  0  0  0  0
  -26.6190   -3.1270   51.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
  -26.1970   -1.9280   50.3540   C 0  0  0  0  0  0  0  0  0  0  0  0
  -26.7500   -1.9270   48.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
  -28.1770   -2.2540   48.9790   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
A    1
CAA
A    2
CAE
A    3
CAP
A    4
CAK
A    5
NAY
A    6
CAX
A    7
CAL
A    8
CAR
A    9
CAU
A   10
CAJ
A   11
CAH
A   12
CAG
A   13
CAI
A   14
CAT
A   15
NAN
A   16
CAS
A   17
CAW
A   18
CAM
A   19
CAV
A   20
CAZ
A   21
CAF
A   22
OAC
M  END
>  <InstanceId>
3GZJ_EVS_A_1000

>  <ChemCompId>
EVS

>  <PdbId>
3GZJ

>  <ChainId>
A

>  <ResidueNumber>
1000

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C19 N2 O

>  <Name>
16-epi-Vellosimine

>  <SystematicName>


>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C19 H20 N2 O

>  <MolecularWeight>
292.375

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

>  <InChIKey>
MHASSCPGKAMILD-MIOJWWSHSA-N

>  <SMILES>
C\C=C/1\C[N@@]2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O

$$$$
