4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary
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- 4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary
- Dihedrals
Dihedrals Table
| Dih. | Atom names | Experimental | Type |
|---|---|---|---|
| 1 | C.1-C.2-C.3-C.43-2-1-0 C.4-C.3-C.2-C.1 | 0.528 | Rigid Ring |
| 2 | C.1-C.2-C.3-C.76-2-1-0 C.7-C.3-C.2-C.1 | -179 | Rigid |
| 3 | C.1-C.6-N.5-C.43-4-5-0 C.4-C.5-N.6-C.1 | 0.446 | Rigid Ring |
| 4 | C.2-C.1-C.6-N.54-5-0-1 C.5-C.6-C.1-N.2 | -0.113 | Rigid Ring |
| 5 | C.2-C.3-C.4-N.54-3-2-1 C.5-C.4-C.3-N.2 | -0.176 | Rigid Ring |
| 6 | C.2-C.3-C.7-C.87-6-2-1 C.8-C.7-C.3-C.2 | 178.154 | Flexible |
| 7 | C.2-C.3-C.7-N.1211-6-2-1 C.12-C.7-C.3-N.2 | -1.348 | Flexible |
| 8 | C.3-C.4-N.5-C.65-4-3-2 C.6-C.5-N.4-C.3 | -0.297 | Rigid Ring |
| 9 | C.3-C.7-C.8-C.98-7-6-2 C.9-C.8-C.7-C.3 | -179.369 | Rigid |
| 10 | C.3-C.7-N.12-C.1110-11-6-2 C.11-C.12-N.7-C.3 | 178.751 | Rigid |
| 11 | C.4-C.3-C.7-C.87-6-2-3 C.8-C.7-C.3-C.4 | -1.327 | Flexible |
| 12 | C.4-C.3-C.7-N.1211-6-2-3 C.12-C.7-C.3-N.4 | 179.171 | Flexible |
| 13 | N.5-C.4-C.3-C.76-2-3-4 N.7-C.3-C.4-C.5 | 179.337 | Rigid |
| 14 | C.6-C.1-C.2-C.32-1-0-5 C.3-C.2-C.1-C.6 | -0.405 | Rigid Ring |
| 15 | C.7-C.8-C.9-N.109-8-7-6 C.10-C.9-C.8-N.7 | 0.306 | Rigid Ring |
| 16 | C.7-N.12-C.11-N.109-10-11-6 C.10-N.11-C.12-N.7 | 1.068 | Rigid Ring |
| 17 | C.7-N.12-C.11-N.1312-10-11-6 C.13-N.11-C.12-N.7 | -179.09 | Rigid |
| 18 | C.8-C.7-N.12-C.1110-11-6-7 C.11-C.12-N.7-C.8 | -0.768 | Rigid Ring |
| 19 | C.8-C.9-N.10-C.1110-9-8-7 C.11-C.10-N.9-C.8 | -0.049 | Rigid Ring |
| 20 | C.9-C.8-C.7-N.1211-6-7-8 C.12-C.7-C.8-N.9 | 0.11 | Rigid Ring |
| 21 | C.9-N.10-C.11-N.1211-10-9-8 C.12-N.11-C.10-N.9 | -0.658 | Rigid Ring |
| 22 | C.9-N.10-C.11-N.1312-10-9-8 C.13-N.11-C.10-N.9 | 179.487 | Rigid |
| 23 | N.10-C.11-N.13-C.1413-12-10-9 N.14-C.13-N.11-C.10 | -178.398 | Flexible |
| 24 | C.11-N.13-C.14-C.1514-13-12-10 C.15-N.14-C.13-C.11 | -178.214 | Flexible |
| 25 | C.11-N.13-C.14-C.1918-13-12-10 C.19-N.14-C.13-C.11 | 0.058 | Flexible |
| 26 | N.12-C.11-N.13-C.1413-12-10-11 N.14-C.13-N.11-C.12 | 1.747 | Flexible |
| 27 | N.13-C.14-C.15-C.1615-14-13-12 N.16-C.15-C.14-C.13 | 177.489 | Rigid |
| 28 | N.13-C.14-C.15-C.3736-14-13-12 N.37-C.15-C.14-C.13 | -2.356 | Rigid |
| 29 | N.13-C.14-C.19-C.1817-18-13-12 N.18-C.19-C.14-C.13 | -177.539 | Rigid |
| 30 | C.14-C.15-C.16-C.1716-15-14-13 C.17-C.16-C.15-C.14 | -0.059 | Rigid Ring |
| 31 | C.14-C.19-C.18-C.1716-17-18-13 C.17-C.18-C.19-C.14 | 0.302 | Rigid Ring |
| 32 | C.14-C.19-C.18-N.2019-17-18-13 C.20-C.18-C.19-N.14 | 177.431 | Rigid |
| 33 | C.15-C.14-C.19-C.1817-18-13-14 C.18-C.19-C.14-C.15 | 0.752 | Rigid Ring |
| 34 | C.15-C.16-C.17-C.1817-16-15-14 C.18-C.17-C.16-C.15 | 1.147 | Rigid Ring |
| 35 | C.16-C.15-C.14-C.1918-13-14-15 C.19-C.14-C.15-C.16 | -0.868 | Rigid Ring |
| 36 | C.16-C.17-C.18-C.1918-17-16-15 C.19-C.18-C.17-C.16 | -1.259 | Rigid Ring |
| 37 | C.16-C.17-C.18-N.2019-17-16-15 C.20-C.18-C.17-N.16 | -178.599 | Rigid |
| 38 | C.17-C.16-C.15-C.3736-14-15-16 C.37-C.15-C.16-C.17 | 179.791 | Rigid |
| 39 | C.17-C.18-N.20-C.2120-19-17-16 C.21-C.20-N.18-C.17 | -168.668 | Flexible |
| 40 | C.18-N.20-C.21-C.2221-20-19-17 C.22-N.21-C.20-C.18 | -169.185 | Rigid |
| 41 | C.18-N.20-C.21-O.3635-20-19-17 C.36-N.21-C.20-O.18 | 13.378 | Rigid |
| 42 | C.19-C.14-C.15-C.3736-14-13-18 C.37-C.15-C.14-C.19 | 179.287 | Rigid |
| 43 | C.19-C.18-N.20-C.2120-19-17-18 C.21-C.20-N.18-C.19 | 14.137 | Flexible |
| 44 | N.20-C.21-C.22-C.2322-21-20-19 N.23-C.22-C.21-C.20 | -147.381 | Flexible |
| 45 | N.20-C.21-C.22-C.2726-21-20-19 N.27-C.22-C.21-C.20 | 35.735 | Flexible |
| 46 | C.21-C.22-C.23-C.2423-22-21-20 C.24-C.23-C.22-C.21 | -179.603 | Rigid |
| 47 | C.21-C.22-C.27-C.2625-26-21-20 C.26-C.27-C.22-C.21 | 178.73 | Rigid |
| 48 | C.22-C.23-C.24-C.2524-23-22-21 C.25-C.24-C.23-C.22 | 0.445 | Rigid Ring |
| 49 | C.22-C.27-C.26-C.2524-25-26-21 C.25-C.26-C.27-C.22 | 1.239 | Rigid Ring |
| 50 | C.23-C.22-C.21-O.3635-20-21-22 C.36-C.21-C.22-O.23 | 30.299 | Flexible |
| 51 | C.23-C.22-C.27-C.2625-26-21-22 C.26-C.27-C.22-C.23 | 1.84 | Rigid Ring |
| 52 | C.23-C.24-C.25-C.2625-24-23-22 C.26-C.25-C.24-C.23 | 2.556 | Rigid Ring |
| 53 | C.23-C.24-C.25-C.2827-24-23-22 C.28-C.25-C.24-C.23 | 179.878 | Rigid |
| 54 | C.24-C.23-C.22-C.2726-21-22-23 C.27-C.22-C.23-C.24 | -2.682 | Rigid Ring |
| 55 | C.24-C.25-C.26-C.2726-25-24-23 C.27-C.26-C.25-C.24 | -3.421 | Rigid Ring |
| 56 | C.24-C.25-C.28-N.2928-27-24-23 C.29-C.28-C.25-N.24 | 147.195 | Flexible |
| 57 | C.25-C.28-N.29-C.3029-28-27-24 C.30-C.29-N.28-C.25 | 116.479 | Flexible |
| 58 | C.25-C.28-N.29-C.3534-28-27-24 C.35-C.29-N.28-C.25 | -96.044 | Flexible |
| 59 | C.26-C.25-C.28-N.2928-27-24-25 C.29-C.28-C.25-N.26 | -35.555 | Flexible |
| 60 | C.27-C.22-C.21-O.3635-20-21-26 C.36-C.21-C.22-O.27 | -146.585 | Flexible |
| 61 | C.27-C.26-C.25-C.2827-24-25-26 C.28-C.25-C.26-C.27 | 179.257 | Rigid |
| 62 | C.28-N.29-C.30-C.3130-29-28-27 C.31-N.30-C.29-C.28 | -149.106 | Flexible |
| 63 | C.28-N.29-C.35-C.3433-34-28-27 C.34-N.35-C.29-C.28 | 148.274 | Flexible |
| 64 | N.29-C.30-C.31-N.3231-30-29-28 N.32-C.31-C.30-N.29 | -51.45 | Flexible Ring |
| 65 | N.29-C.35-C.34-N.3231-33-34-28 N.32-C.34-C.35-N.29 | 52.588 | Flexible Ring |
| 66 | C.30-N.29-C.35-C.3433-34-28-29 C.34-N.35-C.29-C.30 | -62.824 | Flexible Ring |
| 67 | C.30-C.31-N.32-C.3332-31-30-29 C.33-C.32-N.31-C.30 | -85.359 | Flexible |
| 68 | C.30-C.31-N.32-C.3433-31-30-29 C.34-C.32-N.31-C.30 | 45.609 | Flexible Ring |
| 69 | C.31-C.30-N.29-C.3534-28-29-30 C.35-C.29-N.30-C.31 | 62.246 | Flexible Ring |
| 70 | C.31-N.32-C.34-C.3534-33-31-30 C.35-N.34-C.32-C.31 | -46.27 | Flexible Ring |
| 71 | C.33-N.32-C.34-C.3534-33-31-32 C.35-N.34-C.32-C.33 | 84.107 | Flexible |
Dihedrals Histogram