12GHM_LIC_A_353
2  RCSB PDB12061705413D
3Coordinates from PDB:2GHM:A:353 Model:1 without hydrogens
4 33 35  0  0  0  0            999 V2000
5    3.5510   -0.8320   20.4750   N 0  0  0  0  0  0  0  0  0  0  0  0
6    1.9490   -3.2700   22.6430   C 0  0  0  0  0  0  0  0  0  0  0  0
7    2.9090   -5.5540   22.2310   C 0  0  0  0  0  0  0  0  0  0  0  0
8    4.6480   -5.3020   24.3830   C 0  0  0  0  0  0  0  0  0  0  0  0
9    5.3000   -0.6520   16.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
10    5.4630   -0.5120   19.1180   C 0  0  0  0  0  0  0  0  0  0  0  0
11    3.9440   -0.9670   16.8260   C 0  0  0  0  0  0  0  0  0  0  0  0
12    3.8120   -2.7800   25.0720  Cl 0  0  0  0  0  0  0  0  0  0  0  0
13    3.7710   -4.2660   24.0680   C 0  0  0  0  0  0  0  0  0  0  0  0
14    4.6380   -6.4780   23.6390   C 0  0  0  0  0  0  0  0  0  0  0  0
15    3.7780   -6.5900   22.5550   C 0  0  0  0  0  0  0  0  0  0  0  0
16    2.8960   -4.3930   22.9970   C 0  0  0  0  0  0  0  0  0  0  0  0
17    2.7480   -2.1330   22.2110   N 0  0  0  0  0  0  0  0  0  0  0  0
18    3.1910   -2.0050   20.9720   C 0  0  0  0  0  0  0  0  0  0  0  0
19    3.3020   -2.9660   20.2370   O 0  0  0  0  0  0  0  0  0  0  0  0
20    4.1120   -0.8160   19.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
21    6.0590   -0.4010   17.8740   C 0  0  0  0  0  0  0  0  0  0  0  0
22    5.9560   -0.5410   15.5440   O 0  0  0  0  0  0  0  0  0  0  0  0
23    5.3500    0.2910   14.5560   C 0  0  0  0  0  0  0  0  0  0  0  0
24    3.3290   -1.0490   18.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
25    3.3440    0.4200   21.0760   C 0  0  0  0  0  0  0  0  0  0  0  0
26    3.3930    1.5440   20.2660   C 0  0  0  0  0  0  0  0  0  0  0  0
27    3.1710    2.7940   20.8300   C 0  0  0  0  0  0  0  0  0  0  0  0
28    2.8920    2.8790   22.1300   N 0  0  0  0  0  0  0  0  0  0  0  0
29    2.8090    1.7950   22.9130   C 0  0  0  0  0  0  0  0  0  0  0  0
30    3.0430    0.5790   22.3840   N 0  0  0  0  0  0  0  0  0  0  0  0
31    2.4780    1.9980   24.2040   N 0  0  0  0  0  0  0  0  0  0  0  0
32    2.4150    0.8710   25.1240   C 0  0  0  0  0  0  0  0  0  0  0  0
33    3.0840    1.2850   26.4320   C 0  0  0  0  0  0  0  0  0  0  0  0
34    0.9810    0.3870   25.3180   C 0  0  0  0  0  0  0  0  0  0  0  0
35    0.9320   -0.7730   26.2990   C 0  0  0  0  0  0  0  0  0  0  0  0
36    0.2170    1.4590   25.8600   O 0  0  0  0  0  0  0  0  0  0  0  0
37    0.2590   -0.0080   24.0370   C 0  0  0  0  0  0  0  0  0  0  0  0
38  1 14  1  0  0  0  0
39  1 16  1  0  0  0  0
40  1 21  1  0  0  0  0
41  2 12  1  0  0  0  0
42  2 13  1  0  0  0  0
43  3 11  2  0  0  0  0
44  3 12  1  0  0  0  0
45  4  9  1  0  0  0  0
46  4 10  2  0  0  0  0
47  5  7  2  0  0  0  0
48  5 17  1  0  0  0  0
49  5 18  1  0  0  0  0
50  6 16  1  0  0  0  0
51  6 17  2  0  0  0  0
52  7 20  1  0  0  0  0
53  8  9  1  0  0  0  0
54  9 12  2  0  0  0  0
55 10 11  1  0  0  0  0
56 13 14  1  0  0  0  0
57 14 15  2  0  0  0  0
58 16 20  2  0  0  0  0
59 18 19  1  0  0  0  0
60 21 22  1  0  0  0  0
61 21 26  2  0  0  0  0
62 22 23  2  0  0  0  0
63 23 24  1  0  0  0  0
64 24 25  2  0  0  0  0
65 25 26  1  0  0  0  0
66 25 27  1  0  0  0  0
67 27 28  1  0  0  0  0
68 28 29  1  0  0  0  0
69 28 30  1  0  0  0  0
70 30 31  1  0  0  0  0
71 30 32  1  0  0  0  0
72 30 33  1  0  0  0  0
73A    1
74N1
75A    2
76C7
77A    3
78C13
79A    4
80C15
81A    5
82C21
83A    6
84C22
85A    7
86C24
87A    8
88CL16
89A    9
90C12
91A   10
92C11
93A   11
94C14
95A   12
96C9
97A   13
98N5
99A   14
100C1
101A   15
102O4
103A   16
104C2
105A   17
106C25
107A   18
108O30
109A   19
110C31
111A   20
112C23
113A   21
114C3
115A   22
116C35
117A   23
118C37
119A   24
120N39
121A   25
122C41
123A   26
124N42
125A   27
126N36
127A   28
128C43
129A   29
130C45
131A   30
132C47
133A   31
134C53
135A   32
136O52
137A   33
138C51
139M  END
140>  <InstanceId>
1412GHM_LIC_A_353
142
143>  <ChemCompId>
144LIC
145
146>  <PdbId>
1472GHM
148
149>  <ChainId>
150A
151
152>  <ResidueNumber>
153353
154
155>  <InsertionCode>
156
157
158>  <Model>
1591
160
161>  <AltIds>
162
163
164>  <MissingHeavyAtoms>
1650
166
167>  <ObservedFormula>
168C24 N5 O3 Cl
169
170>  <Name>
1713-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
172
173>  <SystematicName>
1743-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
175
176>  <Synonyms>
1773-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
178
179>  <Type>
180NON-POLYMER
181
182>  <Formula>
183C24 H28 Cl N5 O3
184
185>  <MolecularWeight>
186469.964
187
188>  <ModifiedDate>
1892011-06-04
190
191>  <Parent>
192
193
194>  <OneLetterCode>
195
196
197>  <SubcomponentList>
198
199
200>  <AmbiguousFlag>
201N
202
203>  <InChI>
204InChI=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
205
206>  <InChIKey>
207ZHBOBAJCKHPQBT-INIZCTEOSA-N
208
209>  <SMILES>
210C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl
211
212$$$$
213