13RM9_613_A_1
2  RCSB PDB12061710353D
3Coordinates from PDB:3RM9:A:1 Model:1 without hydrogens
4 16 17  0  0  0  0            999 V2000
5   33.7470   -7.2880    3.4640   C 0  0  0  0  0  0  0  0  0  0  0  0
6   33.9840   -5.5510    5.1930   N 0  0  0  0  0  0  0  0  0  0  0  0
7   33.6870  -11.2930    3.5750  Cl 0  0  0  0  0  0  0  0  0  0  0  0
8   33.6740   -8.6330    3.0710   C 0  0  0  0  0  0  0  0  0  0  0  0
9   33.8640   -2.7650    5.8930   N 0  0  0  0  0  0  0  0  0  0  0  0
10   33.7700   -9.6350    4.0350   C 0  0  0  0  0  0  0  0  0  0  0  0
11   33.8330   -0.3270    5.5670   N 0  0  0  0  0  0  0  0  0  0  0  0
12   33.9390   -9.2950    5.3740   C 0  0  0  0  0  0  0  0  0  0  0  0
13   31.9020   -1.3750    6.4540   N 0  0  0  0  0  0  0  0  0  0  0  0
14   34.0120   -7.9450    5.7550   C 0  0  0  0  0  0  0  0  0  0  0  0
15   33.9240   -6.8930    4.8150   C 0  0  0  0  0  0  0  0  0  0  0  0
16   33.1150   -5.1070    6.2970   C 0  0  0  0  0  0  0  0  0  0  0  0
17   33.6110   -3.8120    6.9330   C 0  0  0  0  0  0  0  0  0  0  0  0
18   34.6960   -3.2100    4.7310   C 0  0  0  0  0  0  0  0  0  0  0  0
19   34.1820   -4.5290    4.1440   C 0  0  0  0  0  0  0  0  0  0  0  0
20   33.1780   -1.5180    5.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
21  1  4  2  0  0  0  0
22  1 11  1  0  0  0  0
23  2 11  1  0  0  0  0
24  2 12  1  0  0  0  0
25  2 15  1  0  0  0  0
26  3  6  1  0  0  0  0
27  4  6  1  0  0  0  0
28  5 13  1  0  0  0  0
29  5 14  1  0  0  0  0
30  5 16  1  0  0  0  0
31  6  8  2  0  0  0  0
32  7 16  2  0  0  0  0
33  8 10  1  0  0  0  0
34  9 16  1  0  0  0  0
35 10 11  2  0  0  0  0
36 12 13  1  0  0  0  0
37 14 15  1  0  0  0  0
38A    1
39C1
40A    2
41N1
42A    3
43CL1
44A    4
45C2
46A    5
47N2
48A    6
49C3
50A    7
51N3
52A    8
53C4
54A    9
55N4
56A   10
57C5
58A   11
59C6
60A   12
61C7
62A   13
63C8
64A   14
65C9
66A   15
67C10
68A   16
69C11
70M  END
71>  <InstanceId>
723RM9_613_A_1
73
74>  <ChemCompId>
75613
76
77>  <PdbId>
783RM9
79
80>  <ChainId>
81A
82
83>  <ResidueNumber>
841
85
86>  <InsertionCode>
87
88
89>  <Model>
901
91
92>  <AltIds>
93
94
95>  <MissingHeavyAtoms>
960
97
98>  <ObservedFormula>
99C11 N4 Cl
100
101>  <Name>
1024-(4-chlorophenyl)piperazine-1-carboximidamide
103
104>  <SystematicName>
1054-(4-chlorophenyl)piperazine-1-carboximidamide
106
107>  <Synonyms>
108
109
110>  <Type>
111NON-POLYMER
112
113>  <Formula>
114C11 H15 Cl N4
115
116>  <MolecularWeight>
117238.717
118
119>  <ModifiedDate>
1202011-08-19
121
122>  <Parent>
123
124
125>  <OneLetterCode>
126
127
128>  <SubcomponentList>
129
130
131>  <AmbiguousFlag>
132N
133
134>  <InChI>
135InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
136
137>  <InChIKey>
138HYVSDWLVUBTZRD-UHFFFAOYSA-N
139
140>  <SMILES>
141[H]/N=C(\N)/N1CCN(CC1)c2ccc(cc2)Cl
142
143$$$$
144