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