15L2T_6ZZ_A_900
2  RCSB PDB12061718423D
3Coordinates from PDB:5L2T:A:900 Model:1 without hydrogens
4 32 36  0  0  0  0            999 V2000
5   24.4000   34.2510   -8.9610   C 0  0  0  0  0  0  0  0  0  0  0  0
6   25.7960   32.7650   -7.9590   C 0  0  0  0  0  0  0  0  0  0  0  0
7   25.7050   33.3940   -6.7240   C 0  0  0  0  0  0  0  0  0  0  0  0
8   24.8810   34.5370   -6.7750   C 0  0  0  0  0  0  0  0  0  0  0  0
9   21.8310   37.0400  -11.7570   C 0  0  0  0  0  0  0  0  0  0  0  0
10   22.7180   36.0630  -11.5160   N 0  0  0  0  0  0  0  0  0  0  0  0
11   26.1470   33.2650   -5.3930   C 0  0  0  0  0  0  0  0  0  0  0  0
12   20.8230   36.7970   -9.6210   C 0  0  0  0  0  0  0  0  0  0  0  0
13   20.8630   37.4560  -10.8420   C 0  0  0  0  0  0  0  0  0  0  0  0
14   25.6160   34.2890   -4.6630   C 0  0  0  0  0  0  0  0  0  0  0  0
15   22.6730   35.4560  -10.3210   C 0  0  0  0  0  0  0  0  0  0  0  0
16   25.7890   34.5600   -3.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
17   21.7870   37.2330   -5.4120   C 0  0  0  0  0  0  0  0  0  0  0  0
18   22.7760   38.0630   -6.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
19   22.4210   35.8770   -5.2510   C 0  0  0  0  0  0  0  0  0  0  0  0
20   24.1660   37.5320   -5.7600   C 0  0  0  0  0  0  0  0  0  0  0  0
21   20.0070   39.7010  -10.2820   C 0  0  0  0  0  0  0  0  0  0  0  0
22   19.4940   38.7540  -12.4770   C 0  0  0  0  0  0  0  0  0  0  0  0
23   18.6350   40.3310  -10.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
24   18.1250   39.3940  -12.4470   C 0  0  0  0  0  0  0  0  0  0  0  0
25   23.9070   36.1900   -5.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
26   26.7790   35.9150   -1.4100   C 0  0  0  0  0  0  0  0  0  0  0  0
27   27.2290   36.4740   -3.7640   C 0  0  0  0  0  0  0  0  0  0  0  0
28   21.7250   35.7880   -9.3450   C 0  0  0  0  0  0  0  0  0  0  0  0
29   25.1890   33.1700   -9.0790   N 0  0  0  0  0  0  0  0  0  0  0  0
30   24.2280   35.0020   -7.8520   N 0  0  0  0  0  0  0  0  0  0  0  0
31   24.8190   35.0970   -5.5080   N 0  0  0  0  0  0  0  0  0  0  0  0
32   19.9730   38.4970  -11.1150   N 0  0  0  0  0  0  0  0  0  0  0  0
33   23.6270   34.4910  -10.0630   N 0  0  0  0  0  0  0  0  0  0  0  0
34   26.5500   35.5920   -2.8200   N 0  0  0  0  0  0  0  0  0  0  0  0
35   18.1380   40.6160  -11.5980   N 0  0  0  0  0  0  0  0  0  0  0  0
36   25.2860   33.7710   -2.3990   O 0  0  0  0  0  0  0  0  0  0  0  0
37 18 20  1  0  0  0  0
38 18 28  1  0  0  0  0
39 20 31  1  0  0  0  0
40  5  6  2  0  0  0  0
41  5  9  1  0  0  0  0
42 31 19  1  0  0  0  0
43  6 11  1  0  0  0  0
44 28  9  1  0  0  0  0
45 28 17  1  0  0  0  0
46  9  8  2  0  0  0  0
47 11 29  1  0  0  0  0
48 11 24  2  0  0  0  0
49 17 19  1  0  0  0  0
50 29  1  1  0  0  0  0
51  8 24  1  0  0  0  0
52 25  1  2  0  0  0  0
53 25  2  1  0  0  0  0
54  1 26  1  0  0  0  0
55  2  3  2  0  0  0  0
56 26  4  2  0  0  0  0
57  4  3  1  0  0  0  0
58  4 27  1  0  0  0  0
59  3  7  1  0  0  0  0
60 14 16  1  0  0  0  0
61 14 13  1  0  0  0  0
62 16 21  1  0  0  0  0
63 27 21  1  0  0  0  0
64 27 10  1  0  0  0  0
65 13 15  1  0  0  0  0
66  7 10  2  0  0  0  0
67 15 21  1  0  0  0  0
68 10 12  1  0  0  0  0
69 23 30  1  0  0  0  0
70 12 30  1  0  0  0  0
71 12 32  2  0  0  0  0
72 30 22  1  0  0  0  0
73A    1
74C2
75A    2
76C4
77A    3
78C5
79A    4
80C6
81A    5
82C20
83A    6
84N
85A    7
86C9
87A    8
88C18
89A    9
90C19
91A   10
92C8
93A   11
94C16
95A   12
96C10
97A   13
98C24
99A   14
100C25
101A   15
102C23
103A   16
104C26
105A   17
106C28
107A   18
108C32
109A   19
110C29
111A   20
112C31
113A   21
114C22
115A   22
116C13
117A   23
118C14
119A   24
120C
121A   25
122N1
123A   26
124N3
125A   27
126N7
127A   28
128N27
129A   29
130N15
131A   30
132N11
133A   31
134N30
135A   32
136O12
137M  END
138>  <InstanceId>
1395L2T_6ZZ_A_900
140
141>  <ChemCompId>
1426ZZ
143
144>  <PdbId>
1455L2T
146
147>  <ChainId>
148A
149
150>  <ResidueNumber>
151900
152
153>  <InsertionCode>
154
155
156>  <Model>
1571
158
159>  <AltIds>
160
161
162>  <MissingHeavyAtoms>
1630
164
165>  <ObservedFormula>
166C23 N8 O
167
168>  <Name>
1697-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
170
171>  <SystematicName>
1727-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
173
174>  <Synonyms>
175Ribociclib
176
177>  <Type>
178NON-POLYMER
179
180>  <Formula>
181C23 H30 N8 O
182
183>  <MolecularWeight>
184434.537
185
186>  <ModifiedDate>
1872016-08-18
188
189>  <Parent>
190
191
192>  <OneLetterCode>
193
194
195>  <SubcomponentList>
196
197
198>  <AmbiguousFlag>
199N
200
201>  <InChI>
202InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
203
204>  <InChIKey>
205RHXHGRAEPCAFML-UHFFFAOYSA-N
206
207>  <SMILES>
208CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5
209
210$$$$
211