RI3
概要
表記: | (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
組成式: | C18 H16 F2 N4 O2 |
電荷: | 0 |
化学式量: | 358.342 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-4-cyclopropyl-3-fluoranyl-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C1(F)CN(CC1C1CC1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.06 | InChI=1S/C18H16F2N4O2/c19-10-3-4-11-13(5-10)23-15-14(11)16(22-8-21-15)24-6-12(9-1-2-9)18(20,7-24)17(25)26/h3-5,8-9,12H,1-2,6-7H2,(H,25,26)(H,21,22,23)/t12-,18-/m0/s1 |
InChIKey | InChI | 1.06 | NYJHYZIQBWNOCJ-SGTLLEGYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(F)CN(C[C@H]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
SMILES | CACTVS | 3.385 | OC(=O)[C]1(F)CN(C[CH]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H]([C@@](C4)(C(=O)O)F)C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C(C4)(C(=O)O)F)C5CC5 |